# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'sigma phase CrFe, different elements used to distinguish Wyckoff positions'
_chemical_formula_sum 'Pd Rh2 Ni4 Cr4 Fe4'
 
loop_
_publ_author_name
 'H. L. Yakel'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 39
_journal_year 1983
_journal_page_first 20
_journal_page_last 28
_publ_Section_title
;
 Atom distributions in sigma phases. I. Fe and Cr atom distributions in a binary sigma phase equilibrated at 1063, 1013 and 923 K
;

# Found in  Pearson Vol II. pp. 2639

_aflow_proto 'sigma_tP30_136_bf2ij' 
_aflow_params 'a,c/a,x2,x3,y3,x4,y4,x5,z5' 
_aflow_params_values '8.7966,0.518177477662,0.39864,0.13122,0.46349,0.06609,0.73933,0.18267,0.25202' 
_aflow_Strukturbericht 'D8_b' 
_aflow_Pearson 'tP30' 

_symmetry_space_group_name_Hall "-P 4n 2n"
_symmetry_space_group_name_H-M "P 42/m n m"
_symmetry_Int_Tables_number 136

_cell_length_a    8.79660
_cell_length_b    8.79660
_cell_length_c    4.55820
_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+1/2
3 -x+1/2,y+1/2,-z+1/2
4 -x,-y,z
5 -y,-x,-z
6 -y+1/2,x+1/2,z+1/2
7 y+1/2,-x+1/2,z+1/2
8 y,x,-z
9 -x,-y,-z
10 -x+1/2,y+1/2,z+1/2
11 x+1/2,-y+1/2,z+1/2
12 x,y,-z
13 y,x,z
14 y+1/2,-x+1/2,-z+1/2
15 -y+1/2,x+1/2,-z+1/2
16 -y,-x,z
 
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 b 0.00000  0.00000 0.50000 1.00000
Rh1 Rh   4 f 0.39864  0.39864 0.00000 1.00000
Ni1 Ni   8 i 0.13122  0.46349 0.00000 1.00000
Cr1 Cr   8 i 0.06609  0.73933 0.00000 1.00000
Fe1 Fe   8 j 0.18267  0.18267 0.25202 1.00000
