# 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 'Ca3PI3'
_chemical_formula_sum 'Ca3 I3 P'

loop_
_publ_author_name
 'C. Hamon'
 'R. Marchand'
 'Y. Laurent'
 'J. Lang'
_journal_name_full_name
;
 Bulletin of Research Laboratory of Precision Machinery and Electronics
;
_journal_volume 97
_journal_year 1974
_journal_page_first 6
_journal_page_last 12
_publ_Section_title
;
 Etude dh́alogenopictures. m. Structures de Ca$_{2}$PI et Ca$_{3}$Pl$_{3}$. Sur structures de type NaCl
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'Ca$_{3}$PI$_{3}$ Structure'
_aflow_proto 'A3B3C_cI56_214_g_h_a'
_aflow_params 'a,y_{2},y_{3}'
_aflow_params_values '12.31504,0.108,0.384'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'cI56'

_symmetry_space_group_name_H-M "I 41 3 2"
_symmetry_Int_Tables_number 214

_cell_length_a    12.31504
_cell_length_b    12.31504
_cell_length_c    12.31504
_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+1/2
3 -x+1/2,y,-z
4 -x,-y+1/2,z
5 y,z,x
6 y,-z,-x+1/2
7 -y+1/2,z,-x
8 -y,-z+1/2,x
9 z,x,y
10 z,-x,-y+1/2
11 -z+1/2,x,-y
12 -z,-x+1/2,y
13 -y+1/4,-x+1/4,-z+1/4
14 -y+1/4,x+3/4,z+1/4
15 y+1/4,-x+1/4,z+3/4
16 y+3/4,x+1/4,-z+1/4
17 -x+1/4,-z+1/4,-y+1/4
18 -x+1/4,z+3/4,y+1/4
19 x+1/4,-z+1/4,y+3/4
20 x+3/4,z+1/4,-y+1/4
21 -z+1/4,-y+1/4,-x+1/4
22 -z+1/4,y+3/4,x+1/4
23 z+1/4,-y+1/4,x+3/4
24 z+3/4,y+1/4,-x+1/4
25 x+1/2,y+1/2,z+1/2
26 x+1/2,-y+1/2,-z
27 -x,y+1/2,-z+1/2
28 -x+1/2,-y,z+1/2
29 y+1/2,z+1/2,x+1/2
30 y+1/2,-z+1/2,-x
31 -y,z+1/2,-x+1/2
32 -y+1/2,-z,x+1/2
33 z+1/2,x+1/2,y+1/2
34 z+1/2,-x+1/2,-y
35 -z,x+1/2,-y+1/2
36 -z+1/2,-x,y+1/2
37 -y+3/4,-x+3/4,-z+3/4
38 -y+3/4,x+1/4,z+3/4
39 y+3/4,-x+3/4,z+1/4
40 y+1/4,x+3/4,-z+3/4
41 -x+3/4,-z+3/4,-y+3/4
42 -x+3/4,z+1/4,y+3/4
43 x+3/4,-z+3/4,y+1/4
44 x+1/4,z+3/4,-y+3/4
45 -z+3/4,-y+3/4,-x+3/4
46 -z+3/4,y+1/4,x+3/4
47 z+3/4,-y+3/4,x+1/4
48 z+1/4,y+3/4,-x+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
P1  P   8 a 0.12500 0.12500 0.12500 1.00000
Ca1 Ca  24 g 0.12500 0.10800 0.35800 1.00000
I1  I   24 h 0.12500 0.38400 0.86600 1.00000
