source: Examples/powder data/kryptonite/jadarite.cif @ 531

##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_phase
_audit_creation_method     'Created with Diamond'
_journal_year     2007
_chemical_formula_moiety     'B3 H O8 Si, Na, Li'
_chemical_formula_sum     'B3 H Li Na O8 Si'
_chemical_formula_structural     LiNaSiB3O8H
_chemical_formula_analytical     LiNaSiB3O8H
_chemical_formula_weight     219.455
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     -P_2ybc
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 'x, y, z'
    2 '-x, 1/2+y, 1/2-z'
    3 '-x, -y, -z'
    4 'x, 1/2-y, 1/2+z'
_cell_length_a     6.76200(10)
_cell_length_b     13.8016(3)
_cell_length_c     7.6878(2)
_cell_angle_alpha     90.000
_cell_angle_beta     124.0890(10)
_cell_angle_gamma     90.000
_cell_volume     594.18(2)
_cell_formula_units_Z     4
_cell_measurement_temperature     298
_exptl_crystal_colour     white
_exptl_crystal_density_diffrn     2.45321
_exptl_crystal_density_meas     2.453
_exptl_crystal_density_method     'Bermann balance'
_exptl_absorpt_coefficient_mu     4.507
_exptl_absorpt_correction_type     'cylinder'
_exptl_absorpt_process_details     'Debye-Scherrer correction'
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_measurement_device_type     'Bruker D8 Advance'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_goodness_of_fit_all     1.27
_refine_ls_number_parameters     87
_refine_ls_number_constraints     1
_refine_ls_hydrogen_treatment     'mixed'
_refine_ls_weighting_scheme     'unit'
_refine_ls_weighting_details     .
_refine_ls_shift/su_max     0.001
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_scat_source
    Li 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
    Na 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
    B 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
    Si 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
    O 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
    H 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
_computing_data_reduction     'Topas 4 beta (14/7/2006)'
_computing_structure_solution     'Topas 4 beta (14/7/2006)'
_computing_structure_refinement     'Topas 4 beta (14/7/2006)'
_computing_molecular_graphics     'Diamond 3.1d'
_computing_publication_material     'Topas 4 beta (14/7/2006)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_occupancy
    Li Li1 0.462(2) 0.1995(6) 0.1383(15) 0.046(3) Uiso d 1.000
    Na Na1 0.9733(3) 0.99060(10) 0.7544(3) 0.0764 Uani d 1.000
    B B1 0.2096(17) 0.1602(8) 0.6623(18) 0.091(3) Uiso d 1.000
    B B2 0.6920(14) 0.3493(6) 0.4160(15) 0.054(2) Uiso d 1.000
    B B3 0.5290(10) 0.5022(4) 0.7860(9) 0.0947 Uani d 1.000
    Si Si1 0.0378(4) 0.7539(2) 0.2048(3) 0.0584(5) Uiso d 1.000
    O O1 0.8157(7) 0.7241(3) 0.9895(6) 0.0651(14) Uiso d 1.000
    O O2 0.2673(7) 0.7818(3) 0.2102(6) 0.0663(13) Uiso d 1.000
    O O3 0.9733(6) 0.8483(3) 0.2873(7) 0.0581(14) Uiso d 1.000
    O O4 0.1150(5) 0.6584(3) 0.3491(6) 0.0542(13) Uiso d 1.000
    O O5 0.7457(8) 0.5506(3) 0.8761(9) 0.0708(15) Uiso d 1.000
    O O6 0.6846(9) 0.4560(3) 0.3520(8) 0.0570(13) Uiso d 1.000
    O O7 0.5489(7) 0.6725(3) 0.6198(6) 0.0634(12) Uiso d 1.000
    O O8 0.5299(3) 0.4051(3) 0.8362(6) 0.0733(14) Uiso d 1.000
    H H1 0.699(3) 0.3993(14) 0.936(3) 0.0953(19) Uiso d 1.000
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Na1 0.091(6) 0.0657(18) 0.081(2) 0.01(7) 0.038(2) -0.0046(19)
    B3 0.046(7) 0.158(10) 0.098(11) 0.016(7) 0.043(8) 0.078(8)
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    Li1 O1 7_666 1.882(11)
    Li1 O2 8_645 1.898(10)
    Li1 O8 14_445 1.957(11)
    Li1 O7 13_645 1.978(14)
    Li1 O7 13_666 2.598(13)
    Li1 H1 15_544 2.36(2)
    Na1 O4 10_665 2.212(4)
    Na1 O3 9_776 2.303(5)
    Na1 O5 11_564 2.477(6)
    Na1 O6 12_565 2.561(7)
    Na1 H1 15_564 2.579(17)
    Na1 O6 12_756 2.624(5)
    Na1 O5 11_756 2.728(8)
    B1 O1 7_646 1.395(14)
    B1 O3 9_666 1.493(16)
    B1 O7 13_646 1.561(9)
    B1 O5 11_646 1.602(12)
    B2 O2 8_645 1.479(12)
    B2 O7 13_666 1.522(11)
    B2 O4 10_666 1.528(9)
    B2 O6 12_555 1.544(10)
    B3 O6 12_666 1.352(7)
    B3 O5 11_555 1.391(7)
    B3 O8 14_555 1.394(7)
    Si1 O1 7_454 1.542(4)
    Si1 O2 8_555 1.577(6)
    Si1 O4 10_555 1.611(5)
    Si1 O3 9_455 1.613(5)
    H1 O8 14_555 0.960(15)
    H1 O3 9_746 2.155(14)
    H1 O5 11_555 2.20(2)
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    O1 Li1 O2 7_666 . 8_645 108.8(6)
    O2 Li1 O7 8_645 . 8_645 103.9(5)
    O2 Li1 O8 8_645 . 8_645 102.1(5)
    O8 Li1 O7 8_645 . 13_645 120.1(5)
    O4 Na1 O3 10_665 . 9_776 150.49(17)
    O4 Na1 O5 10_665 . 11_564 92.43(15)
    O4 Na1 O6 10_665 . 12_565 115.57(17)
    O3 Na1 O5 9_776 . 11_564 94.79(16)
    O3 Na1 O6 9_776 . 12_565 88.16(17)
    O1 B1 O3 7_646 . 9_666 122.4(9)
    O1 B1 O7 7_646 . 13_646 113.2(8)
    O1 B1 O5 7_646 . 11_646 113.0(7)
    O3 B1 O7 9_666 . 13_646 104.5(8)
    O2 B2 O7 8_645 . 13_666 109.3(7)
    O2 B2 O4 8_645 . 10_666 112.4(6)
    O2 B2 O6 8_645 . 12_555 112.2(6)
    O7 B2 O4 13_666 . 10_666 108.6(7)
    O6 B3 O5 12_666 . 11_555 123.3(6)
    O6 B3 O8 12_666 . 14_555 117.6(5)
    O5 B3 O8 11_555 . 14_555 119.0(5)
    O1 Si1 O2 7_454 . 8_555 116.4(3)
    O1 Si1 O4 7_454 . 10_555 105.4(2)
    O1 Si1 O3 7_454 . 9_455 108.8(3)
    O2 Si1 O4 8_555 . 10_555 104.3(3)
    O4 Si1 O3 10_555 . 9_455 116.5(3)
    O8 H1 O3 14_555 . 9_746 157.2(17)
data_global
_publ_contact_author_name     'Pamela Whitfield'
_publ_contact_author_address
;
ICPET, Building M12, National Research Council, 1200 Montreal Road, Ottawa ON
K1A 0R6 Canada
;
_publ_contact_author_email     pamela.whitfield@nrc.gc.ca
_publ_contact_author_fax     '+1 613 991 2384'
_publ_contact_author_phone     '+1 613 998 8462'
_publ_section_title
;
LiNaSiB3O7(OH) - Novel Structure of a New Borosilicate Mineral Determined From
 Laboratory Powder Diffraction Data
;
loop_
    _publ_author_name
    _publ_author_address
    'Whitfield, P. S.'
;ICPET
National Research Council
1200 Montreal Road
Ottawa ON
K1A 0R6
Canada
;
    'Le Page, Y.'
;ICPET
National Research Council
1200 Montreal Road
Ottawa ON
K1A 0R6
Canada
;
    'Grice, J. D.'
;Canadian Museum of Nature
PO Box 3443
Stn D
Ottawa ON
K1P 6P4
Canada
;
    'Stanley, C.J.'
;Department of Mineralogy,
Natural History Museum,
London SW7 5BD,
UK
;
    'Jones, C.G.'
;Department of Mineralogy,
Natural History Museum,
London SW7 5BD,
UK
;
    'Rumsey, M.S.'
;Department of Mineralogy,
Natural History Museum,
London SW7 5BD,
UK
;
    'Blake, C.'
;Rio Tinto,
Unit 34,
Hither Green Industrial Estate,
Clevendon,
Somerset BS21 6XU,
UK
;
    'Roberts, A.C.'
;Geological Survey of Canada,
601 Booth Street,
Ottawa ON K1A 0E8,
Canada
;
    'Stirling, J.A.R.'
;Geological Survey of Canada,
601 Booth Street,
Ottawa ON K1A 0E8,
Canada
;
    'Carpenter, G.J.C.'
;Materials Technologies Laboratories,
Natural Resources Canada,
568 Booth Street,
Ottawa ON K1A 0G1,
Canada
;
_publ_section_synopsis
;
Due to the absence of crystals suitable for single crystal X-ray
diffraction, the structure of a new mineral, LiNaSiB3O7(OH),
has been determined using laboratory powder diffraction data.
Its novel architecture is made of lithium, silicon, and two of
the boron atoms forming unbranched vierer single layers of
corner-sharing tetrahedra, themselves decorated by triangular
borate groups and connected by distorted sodium octahedra.
The structure was validated using ab-initio modelling due to
the extreme difficulty in obtaining neutron diffraction data
from such a boron-rich sample.
;
data_section_1
loop_
    _refln_index_h
    _refln_index_k
    _refln_index_l
    0 2 0
    0 1 1
    1 -1 -1
    1 0 0
    1 1 0
    0 2 1
    1 -2 -1
    1 2 0
    1 0 -2
    0 3 1
    1 -3 -1
    1 -1 -2
    1 3 0
    0 4 0
    1 -2 -2
    1 1 1
    2 -1 -1
    0 0 2
    2 0 -2
    0 1 2
    2 -1 -2
    0 4 1
    1 2 1
    1 -4 -1
    2 -2 -1
    1 -3 -2
    1 4 0
    0 2 2
    2 -2 -2
    2 0 0
    2 1 0
    1 3 1
    2 -3 -1
    0 3 2
    2 -3 -2
    2 2 0
    1 -4 -2
    0 5 1
    1 -5 -1
    1 5 0
    1 -1 -3
    2 -1 -3
    1 4 1
    2 -4 -1
    2 3 0
    1 -2 -3
    2 -2 -3
    0 4 2
    2 -4 -2
    0 6 0
    1 0 2
    3 0 -2
    1 1 2
    1 -5 -2
    3 -1 -2
    1 -3 -3
    2 -3 -3
_reflns_number_observed     57
data_section_2
loop_
    _refln_index_h
    _refln_index_k
    _refln_index_l
    2 3 0
    1 -2 -3
    2 -2 -3
    0 4 2
    2 -4 -2
    0 6 0
    1 0 2
    3 0 -2
    1 1 2
    1 -5 -2
    3 -1 -2
    1 -3 -3
    2 -3 -3
    2 4 0
    0 6 1
    1 -6 -1
    1 2 2
    3 -2 -2
    1 5 1
    2 1 1
    2 -5 -1
    1 6 0
    3 -1 -1
    0 1 3
    0 5 2
    3 -1 -3
    2 -5 -2
    2 2 1
    3 -2 -1
    1 3 2
    0 2 3
    1 -4 -3
    3 -3 -2
    2 -4 -3
    3 -2 -3
    1 -6 -2
    2 5 0
    2 3 1
    3 -3 -1
    0 3 3
    2 0 -4
    3 -3 -3
    2 -1 -4
    1 6 1
    1 4 2
    2 -6 -1
    3 -4 -2
    0 7 1
    1 -7 -1
    3 0 0
    0 6 2
    1 7 0
    2 -6 -2
    1 -5 -3
    2 -2 -4
    2 -5 -3
    3 1 0
    2 4 1
    1 0 -4
    3 -4 -1
    3 0 -4
    0 4 3
    1 -1 -4
    3 2 0
    3 -1 -4
    3 -4 -3
    2 6 0
    2 -3 -4
    1 -2 -4
    1 5 2
    1 -7 -2
    3 -2 -4
    3 -5 -2
    3 3 0
    0 8 0
    1 7 1
    2 5 1
    2 -7 -1
    1 -3 -4
    3 -5 -1
    1 -6 -3
    2 -6 -3
    3 -3 -4
    2 0 2
    0 5 3
    1 1 3
    2 -4 -4
    0 7 2
    2 1 2
    3 -5 -3
    4 0 -2
    2 -7 -2
    4 -1 -3
    0 8 1
    1 -8 -1
    4 -1 -2
    1 8 0
    1 2 3
    3 4 0
    2 2 2
    4 -2 -3
    4 -2 -2
    1 6 2
    2 7 0
    1 -4 -4
    3 -6 -2
    3 -4 -4
    0 0 4
    1 3 3
    2 3 2
    0 1 4
    4 0 -4
    2 -5 -4
    4 -3 -3
    1 -8 -2
    2 6 1
    4 -3 -2
    3 -6 -1
    4 -1 -4
    0 6 3
    3 1 1
    4 -1 -1
    3 -6 -3
    0 2 4
    1 -7 -3
    2 -7 -3
    3 5 0
    4 -2 -4
    1 8 1
    2 -8 -1
    3 2 1
    4 -2 -1
    1 -5 -4
    1 4 3
    0 8 2
    2 -1 -5
    3 -5 -4
    2 4 2
    2 -8 -2
    3 -1 -5
    4 -4 -3
    4 -4 -2
    0 3 4
    4 -3 -4
    0 9 1
    1 -9 -1
    1 7 2
    2 -2 -5
    3 -2 -5
    3 3 1
    3 -7 -2
    4 -3 -1
    1 9 0
    2 -6 -4
    2 8 0
    2 7 1
    3 -7 -1
    3 6 0
    2 -3 -5
    0 4 4
    0 7 3
    3 -3 -5
    1 5 3
    2 5 2
    3 -7 -3
    4 -4 -4
    4 -5 -3
    4 -5 -2
    1 -6 -4
    3 4 1
    1 -9 -2
    4 -4 -1
    3 -6 -4
    1 -8 -3
    1 -1 -5
    2 -8 -3
    4 -1 -5
    4 0 0
    1 -2 -5
    1 9 1
    2 -4 -5
    2 -9 -1
    4 1 0
    3 -4 -5
    4 -2 -5
    0 9 2
    0 10 0
    2 -9 -2
    0 5 4
    2 -7 -4
    1 8 2
    4 2 0
    3 -8 -2
    4 -5 -4
    3 5 1
    1 6 3
    1 -3 -5
    4 -5 -1
    2 6 2
    2 1 3
    4 -6 -3
    3 7 0
    4 -3 -5
    4 -6 -2
    0 10 1
    1 -10 -1
    2 8 1
    1 0 4
    2 9 0
    5 -1 -3
    3 -8 -1
    1 10 0
    4 3 0
    1 1 4
    0 8 3
    1 -7 -4
    2 2 3
    2 -5 -5
    3 -7 -4
    3 -8 -3
    5 0 -4
    3 -5 -5
    5 -1 -4
    5 -2 -3
    1 2 4
    3 0 2
    1 -4 -5
    3 1 2
    5 0 -2
    4 -4 -5
    0 6 4
    5 -2 -4
    1 -9 -3
    2 3 3
    2 -9 -3
    5 -1 -2
    4 -6 -4
    1 -10 -2
    4 4 0
    5 -3 -3
    3 6 1
    3 2 2
    4 -6 -1
    1 3 4
    5 -2 -2
    1 7 3
    2 -8 -4
    3 0 -6
    2 7 2
    5 -3 -4
    4 -7 -3
    1 10 1
    2 -10 -1
    3 -1 -6
    4 -7 -2
    1 9 2
    2 -6 -5
    3 -6 -5
    3 3 2
    0 1 5
    2 4 3
    3 -9 -2
    1 -5 -5
    3 8 0
    0 10 2
    2 -10 -2
    5 -3 -2
    4 -5 -5
    3 -2 -6
    5 -4 -3
    5 -1 -5
    1 4 4
    1 -8 -4
    0 2 5
    2 0 -6
    2 9 1
    3 -8 -4
    4 5 0
    3 -9 -1
    2 -1 -6
    4 0 -6
    5 -4 -4
    0 9 3
    5 -2 -5
    4 -1 -6
    3 -9 -3
    0 7 4
    2 10 0
    3 -3 -6
    3 4 2
    4 -7 -4
    2 -2 -6
    0 11 1
    1 -11 -1
    3 7 1
    0 3 5
    4 -2 -6
    5 -4 -2
    4 1 1
    4 -7 -1
    1 11 0
    2 5 3
    5 -1 -1
    5 -3 -5
    5 -5 -3
    1 -6 -5
    4 2 1
    1 5 4
    1 8 3
    1 -10 -3
    2 -3 -6
    5 -2 -1
    2 -10 -3
    4 -6 -5
    2 -7 -5
    2 8 2
    3 -7 -5
    4 -8 -3
    4 -3 -6
    3 -4 -6
    4 -8 -2
    5 -5 -4
    2 -9 -4
    4 6 0
    0 4 5
    1 -11 -2
    3 5 2
    4 3 1
    5 -3 -1
    5 -4 -5
    3 9 0
    5 -5 -2
    1 10 2
    3 -10 -2
    2 -4 -6
    1 11 1
    2 -11 -1
    1 -9 -4
    2 6 3
    4 -4 -6
    3 -9 -4
    0 8 4
    1 0 -6
    0 11 2
    2 -11 -2
    5 -6 -3
    1 -1 -6
    4 -8 -4
    2 10 1
    3 -5 -6
    1 6 4
    3 8 1
    5 0 -6
    3 -10 -1
    4 4 1
    4 -8 -1
    0 10 3
    5 -1 -6
    0 5 5
    5 -4 -1
    1 -7 -5
    3 -10 -3
    5 -6 -4
    1 -2 -6
    4 -7 -5
    0 12 0
    5 -5 -5
    2 11 0
    5 -2 -6
    3 6 2
    2 -8 -5
    4 7 0
    3 -8 -5
    2 -5 -6
    5 -6 -2
    1 9 3
    2 0 4
    4 -5 -6
    2 9 2
    1 -3 -6
    2 1 4
    4 -9 -3
    0 12 1
    1 -12 -1
    4 -9 -2
    1 12 0
    6 0 -4
    5 -3 -6
    4 5 1
    6 -1 -4
    2 2 4
    1 -11 -3
    2 7 3
    2 -10 -4
    5 -5 -1
    2 -11 -3
    5 0 0
    3 1 3
    3 -6 -6
    5 1 0
    5 -7 -3
    0 6 5
    6 -2 -4
    6 -1 -3
    1 7 4
    1 1 5
    3 10 0
    3 2 3
    1 -4 -6
    5 -6 -5
    5 2 0
    0 9 4
    5 -7 -4
    2 3 4
    1 -12 -2
    6 -2 -3
    1 -10 -4
    5 -4 -6
    6 -1 -5
    1 2 5
    4 -9 -4
    2 -6 -6
    1 -8 -5
    1 11 2
    3 -10 -4
    3 9 1
    3 7 2
    3 -11 -2
    4 -6 -6
    4 -8 -5
    4 -9 -1
    6 -3 -4
    5 -7 -2
    3 3 3
    3 -1 -7
    6 -2 -5
    4 -1 -7
    1 12 1
    5 3 0
    2 -12 -1
    4 8 0
    4 6 1
_reflns_number_observed     442