data_global
_chemical_name_mineral 'Majakite'
loop_
_publ_author_name
'Evstigneeva T'
'Kabalov Y'
'Schneider J'
_journal_name_full 'Materials Science Forum'
_journal_volume 321 
_journal_year 2000
_journal_page_first 700
_journal_page_last 705
_publ_section_title
;
 Crystal structure of PdNiAs, ordered member of isomorphous series Pd2As-Ni2As
;
_database_code_amcsd 0014389
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Pd1.192 Ni.808 As'
_cell_length_a 6.3165
_cell_length_b 6.3165
_cell_length_c 7.4278
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 256.652
_exptl_crystal_density_diffrn      9.674
_symmetry_space_group_name_H-M 'P -6 2 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  '-x+y,-x,1/2-z'
  'y,x,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  'x,y,1/2-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,x-y,1/2-z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pd1   0.59410   0.00440   0.25000   1.00000   0.01773
Ni2   0.25010   0.00000   0.00000   0.80800   0.00722
Pd2   0.25010   0.00000   0.00000   0.19200   0.00722
As1   0.33333   0.66667   0.00000   1.00000   0.01520
As2   0.00000   0.00000   0.25000   1.00000   0.01786