source: Tutorials/Magnetic-V/data/Mn3O4-Hausmannite.cif @ 3650

Last change on this file since 3650 was 3650, checked in by vondreele, 3 years ago

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Line 
1# CIF file
2# This file was generated by FINDSYM
3# Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch
4# Brigham Young University, Provo, Utah, USA
5 
6data_findsym-output
7_audit_creation_method FINDSYM
8
9_chemical_name_mineral 'Hausmannite'
10_chemical_formula_sum 'Mn3 O4'
11 
12loop_
13_publ_author_name
14 'D. Jarosch'
15_journal_name_full
16;
17Mineralogy and Petrology
18;
19_journal_volume 37
20_journal_year 1987
21_journal_page_first 15
22_journal_page_last 23
23_publ_Section_title
24;
25 Crystal structure refinement and reflectance measurements of hausmannite, Mn$_3$O$_4$
26;
27
28# Found in  Pearson IV, p. 4347
29
30_symmetry_space_group_name_Hall "-I 4bd 2"
31_symmetry_space_group_name_H-M "I 41/a m d:2"
32_symmetry_Int_Tables_number 141
33
34_cell_length_a    5.76500
35_cell_length_b    5.76500
36_cell_length_c    9.44200
37_cell_angle_alpha 90.00000
38_cell_angle_beta  90.00000
39_cell_angle_gamma 90.00000
40 
41loop_
42_space_group_symop_id
43_space_group_symop_operation_xyz
441 x,y,z
452 x,-y,-z
463 -x,y+1/2,-z
474 -x,-y+1/2,z
485 -y+1/4,-x+1/4,-z+3/4
496 -y+1/4,x+3/4,z+1/4
507 y+3/4,-x+3/4,z+1/4
518 y+3/4,x+1/4,-z+3/4
529 -x,-y,-z
5310 -x,y,z
5411 x,-y+1/2,z
5512 x,y+1/2,-z
5613 y+3/4,x+3/4,z+1/4
5714 y+3/4,-x+1/4,-z+3/4
5815 -y+1/4,x+1/4,-z+3/4
5916 -y+1/4,-x+3/4,z+1/4
6017 x+1/2,y+1/2,z+1/2
6118 x+1/2,-y+1/2,-z+1/2
6219 -x+1/2,y,-z+1/2
6320 -x+1/2,-y,z+1/2
6421 -y+3/4,-x+3/4,-z+1/4
6522 -y+3/4,x+1/4,z+3/4
6623 y+1/4,-x+1/4,z+3/4
6724 y+1/4,x+3/4,-z+1/4
6825 -x+1/2,-y+1/2,-z+1/2
6926 -x+1/2,y+1/2,z+1/2
7027 x+1/2,-y,z+1/2
7128 x+1/2,y,-z+1/2
7229 y+1/4,x+1/4,z+3/4
7330 y+1/4,-x+3/4,-z+1/4
7431 -y+3/4,x+3/4,-z+1/4
7532 -y+3/4,-x+1/4,z+3/4
76 
77loop_
78_atom_site_label
79_atom_site_type_symbol
80_atom_site_symmetry_multiplicity
81_atom_site_Wyckoff_label
82_atom_site_fract_x
83_atom_site_fract_y
84_atom_site_fract_z
85_atom_site_occupancy
86Mn1 Mn   4 a 0.00000 0.75000 0.12500 1.00000
87Mn2 Mn   8 d 0.00000 0.00000 0.50000 1.00000
88O1  O   16 h 0.00000 0.02780 0.25890 1.00000
89 
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