# CIF file

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'P Pr S4'

loop_
_publ_author_name
 'C. Wibbelmann'
 'W. Brockner' 
 'B. Eisenmann'
 'H. Sch\"{a}fer'
_journal_name_full
;
Zeitschrift f\"{u}r Naturforschung
;
_journal_volume 39a
_journal_year 1983
_journal_page_first 190
_journal_page_last 194
_publ_Section_title
;
 Kristallstruktur und Schwingungsspektrum des Praseodym-ortho-Thiophosphates PrPS$_4$
;

# Found in  http://materials.springer.com/isp/crystallographic/docs/sd_1703369

_aflow_proto 'ABC4_tI96_142_e_ab_2g'
_aflow_params 'a,c/a,x3,x4,y4,z4,x5,y5,z5'
_aflow_params_values '10.914,1.77396005131,0.0375,0.2482,0.3197,-0.0867,0.0923,0.1117,0.0025'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tI96'

_symmetry_space_group_name_Hall "-I 4bd 2c"
_symmetry_space_group_name_H-M "I 41/a c d:2"
_symmetry_Int_Tables_number 142

_cell_length_a    10.91400
_cell_length_b    10.91400
_cell_length_c    19.36100
_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+1/2,-y+1/2,-z
3 -x+1/2,y,-z
4 -x,-y+1/2,z
5 -y+1/4,-x+1/4,-z+1/4
6 -y+1/4,x+3/4,z+1/4
7 y+3/4,-x+3/4,z+1/4
8 y+3/4,x+1/4,-z+1/4
9 -x,-y,-z
10 -x,y,z+1/2
11 x,-y+1/2,z+1/2
12 x,y+1/2,-z
13 y+1/4,x+1/4,z+1/4
14 y+3/4,-x+1/4,-z+3/4
15 -y+1/4,x+1/4,-z+3/4
16 -y+3/4,-x+1/4,z+1/4
17 x+1/2,y+1/2,z+1/2
18 x,-y,-z+1/2
19 -x,y+1/2,-z+1/2
20 -x+1/2,-y,z+1/2
21 -y+3/4,-x+3/4,-z+3/4
22 -y+3/4,x+1/4,z+3/4
23 y+1/4,-x+1/4,z+3/4
24 y+1/4,x+3/4,-z+3/4
25 -x+1/2,-y+1/2,-z+1/2
26 -x+1/2,y+1/2,z
27 x+1/2,-y,z
28 x+1/2,y,-z+1/2
29 y+3/4,x+3/4,z+3/4
30 y+1/4,-x+3/4,-z+1/4
31 -y+3/4,x+3/4,-z+1/4
32 -y+1/4,-x+3/4,z+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
Pr1 Pr   8 a 0.00000 0.25000  0.37500 1.00000
Pr2 Pr   8 b 0.00000 0.25000  0.12500 1.00000
P1  P   16 e 0.03750 0.00000  0.25000 1.00000
S1  S   32 g 0.24820 0.31970 -0.08670 1.00000
S2  S   32 g 0.09230 0.11170  0.00250 1.00000
