data_Bi2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   137.95
_cell_angle_beta   137.95
_cell_angle_gamma   60.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2AsPd
_chemical_formula_sum   'Bi2 As1 Pd1'
_cell_volume   96.34
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Bi  Bi1  1  0.16  0.0  0.59  1.0
  Bi  Bi2  1  0.0  0.0  0.18  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.16  0.59  1.0

data_Bi2AsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   6.01
_cell_angle_alpha   111.02
_cell_angle_beta   111.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2AsPd
_chemical_formula_sum   'Bi2 As1 Pd1'
_cell_volume   96.34
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Bi  Bi0  1  0.41  0.0  0.57  1.0
  Bi  Bi1  1  0.82  0.0  0.82  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.57  0.16  0.57  1.0

Bi Bi As Pd
Bi Bi As Pd 0 3 o o o 1 2 o o o 