source: Tutorials/Magnetic-V/data/Mn3O4-Hausmannite.cif @ 3697

# CIF file
# This file was generated by FINDSYM
# Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch
# Brigham Young University, Provo, Utah, USA
 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Hausmannite'
_chemical_formula_sum 'Mn3 O4'
 
loop_
_publ_author_name
 'D. Jarosch'
_journal_name_full
;
Mineralogy and Petrology
;
_journal_volume 37
_journal_year 1987
_journal_page_first 15
_journal_page_last 23
_publ_Section_title
;
 Crystal structure refinement and reflectance measurements of hausmannite, Mn$_3$O$_4$
;

# Found in  Pearson IV, p. 4347

_symmetry_space_group_name_Hall "-I 4bd 2"
_symmetry_space_group_name_H-M "I 41/a m d:2"
_symmetry_Int_Tables_number 141

_cell_length_a    5.76500
_cell_length_b    5.76500
_cell_length_c    9.44200
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y+1/2,-z
4 -x,-y+1/2,z
5 -y+1/4,-x+1/4,-z+3/4
6 -y+1/4,x+3/4,z+1/4
7 y+3/4,-x+3/4,z+1/4
8 y+3/4,x+1/4,-z+3/4
9 -x,-y,-z
10 -x,y,z
11 x,-y+1/2,z
12 x,y+1/2,-z
13 y+3/4,x+3/4,z+1/4
14 y+3/4,-x+1/4,-z+3/4
15 -y+1/4,x+1/4,-z+3/4
16 -y+1/4,-x+3/4,z+1/4
17 x+1/2,y+1/2,z+1/2
18 x+1/2,-y+1/2,-z+1/2
19 -x+1/2,y,-z+1/2
20 -x+1/2,-y,z+1/2
21 -y+3/4,-x+3/4,-z+1/4
22 -y+3/4,x+1/4,z+3/4
23 y+1/4,-x+1/4,z+3/4
24 y+1/4,x+3/4,-z+1/4
25 -x+1/2,-y+1/2,-z+1/2
26 -x+1/2,y+1/2,z+1/2
27 x+1/2,-y,z+1/2
28 x+1/2,y,-z+1/2
29 y+1/4,x+1/4,z+3/4
30 y+1/4,-x+3/4,-z+1/4
31 -y+3/4,x+3/4,-z+1/4
32 -y+3/4,-x+1/4,z+3/4
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 Mn   4 a 0.00000 0.75000 0.12500 1.00000
Mn2 Mn   8 d 0.00000 0.00000 0.50000 1.00000
O1  O   16 h 0.00000 0.02780 0.25890 1.00000