# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ti3P'
_chemical_formula_sum 'P Ti3'

loop_
_publ_author_name
 'V. N. Eremenko'
 'V. E. Listovnichii'
_journal_year 1965
_publ_Section_title
;
 State diagram of the Ti-P system
;

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

_aflow_title 'Ti$_{3}$P Structure'
_aflow_proto 'AB3_tP32_86_g_3g'
_aflow_params 'a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}'
_aflow_params_values '9.997999333,0.499899979999,0.0439,0.20812,0.5354,0.11009,0.22151,0.0295,0.14275,0.66613,0.7153,0.53342,0.06957,0.7593'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP32'

_cell_length_a    9.9979993330
_cell_length_b    9.9979993330
_cell_length_c    4.9979996666
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 42/n (origin choice 2)"
_symmetry_Int_Tables_number 86
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -y,x+1/2,z+1/2
4 y+1/2,-x,z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 y,-x+1/2,-z+1/2
8 -y+1/2,x,-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    8 g 0.04390 0.20812 0.53540 1.00000
Ti1 Ti   8 g 0.11009 0.22151 0.02950 1.00000
Ti2 Ti   8 g 0.14275 0.66613 0.71530 1.00000
Ti3 Ti   8 g 0.53342 0.06957 0.75930 1.00000
