# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'Pd S'
 
loop_
_publ_author_name
 'Nathaniel E. Brese'
 'Philip J. Squattrito'
 'James A. Ibers'
_journal_name_full
;
Acta Crystallographica C
;
_journal_volume 41
_journal_year 1985
_journal_page_first 1829
_journal_page_last 1830
_publ_Section_title
;
 Reinvestigation of the structure of PdS
;

_aflow_proto 'AB_tP16_84_cej_k' 
_aflow_params 'a,c/a,x3,y3,x4,y4,z4' 
_aflow_params_values '6.429,1.02830922383,0.46779,0.25713,0.19361,0.30754,0.22904' 
_aflow_Strukturbericht 'B34' 
_aflow_Pearson 'tP16' 

_symmetry_space_group_name_Hall "-P 4c"
_symmetry_space_group_name_H-M "P 42/m"
_symmetry_Int_Tables_number 84

_cell_length_a    6.42900
_cell_length_b    6.42900
_cell_length_c    6.61100
_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
3 -y,x,z+1/2
4 y,-x,z+1/2
5 -x,-y,-z
6 x,y,-z
7 y,-x,-z+1/2
8 -y,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
Pd1 Pd   2 c 0.00000 0.50000 0.00000 1.00000
Pd2 Pd   2 e 0.00000 0.00000 0.25000 1.00000
Pd3 Pd   4 j 0.46779 0.25713 0.00000 1.00000
S1  S    8 k 0.19361 0.30754 0.22904 1.00000
