# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'PI3'
_chemical_formula_sum 'I3 P'

loop_
_publ_author_name
 'E. T. Lance'
 'J. M. Haschke'
 'D. R. Peacor'
_journal_name_full_name
;
 Inorganic Chemistry
;
_journal_volume 15
_journal_year 1976
_journal_page_first 780
_journal_page_last 781
_publ_Section_title
;
 Crystal and molecular structure of phosphorus triiodide
;

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

_aflow_title 'PI$_{3}$ Structure'
_aflow_proto 'A3B_hP8_173_c_b'
_aflow_params 'a,c/a,z_{1},x_{2},y_{2},z_{2}'
_aflow_params_values '7.1329719992,1.03939436422,0.0,0.0337,0.3475,0.146'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP8'

_cell_length_a    7.1329719992
_cell_length_b    7.1329719992
_cell_length_c    7.4139708961
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P 63"
_symmetry_Int_Tables_number 173
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z+1/2
3 -y,x-y,z
4 -x,-y,z+1/2
5 -x+y,-x,z
6 y,-x+y,z+1/2
 
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   2 b 0.33333 0.66667 0.00000 1.00000
I1 I   6 c 0.03370 0.34750 0.14600 1.00000
