source: Tutorials/SimpleMagnetic/data/LaCaMnO3.cif @ 3740

Last change on this file since 3740 was 3440, checked in by vondreele, 4 years ago

new magnetig structure tutorial

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2######################################################################
3data_LaCaMnO3
4
5# phase info for La0.8Ca0.2MnO3 at 50K, FM-Pbn'm' follows
6_pd_phase_name  "La0.8Ca0.2MnO3 at 50K, FM-Pbn'm'"
7_cell_length_a  5.480704
8_cell_length_b  5.466561
9_cell_length_c  7.726836
10_cell_angle_alpha  90
11_cell_angle_beta   90
12_cell_angle_gamma  90
13_cell_volume  231.501
14_symmetry_cell_setting  orthorhombic
15_symmetry_space_group_name_H-M  "P b n m"
16loop_
17    _space_group_symop_id
18    _space_group_symop_operation_xyz
19     1  x,y,z
20     2  1/2-x,1/2+y,z
21     3  1/2+x,1/2-y,1/2+z
22     4  -x,-y,1/2+z
23     5  -x,-y,-z
24     6  1/2+x,1/2-y,-z
25     7  1/2-x,1/2+y,1/2-z
26     8  x,y,1/2-z
27
28# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
29loop_
30   _atom_site_label
31   _atom_site_type_symbol
32   _atom_site_fract_x
33   _atom_site_fract_y
34   _atom_site_fract_z
35   _atom_site_occupancy
36   _atom_site_adp_type
37   _atom_site_U_iso_or_equiv
38   _atom_site_symmetry_multiplicity
39La     La   -0.0053(4)  0.02294(20) 0.25000     0.785      Uiso 0.00415(30) 4   
40Mn     Mn3+ 0.50000     0.00000     0.00000     1.000      Uiso 0.00348(29) 4   
41O1     O    0.0652(3)   0.4919(3)   0.25000     1.000      Uiso 0.0059(3)  4   
42O2     O    0.72364(22) 0.27509(22) 0.03332(14) 1.000      Uiso 0.00579(26) 8   
43Ca     Ca   -0.0053     0.02294     0.25000     0.215      Uiso 0.00415    4   
44
45loop_  _atom_type_symbol _atom_type_number_in_cell
46  Ca   0.862
47  La   3.138
48  Mn   4
49  O    12
50
51# Note that Z affects _cell_formula_sum and _weight
52_cell_formula_units_Z  4
53_chemical_formula_sum  "Ca0.215 La0.785 Mn O3"
54_chemical_formula_weight  220.55
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