data_CdBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.57
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBi2As
_chemical_formula_sum   'Cd1 Bi2 As1'
_cell_volume   106.89
_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
  Cd  Cd3  1  0.0  0.0  0.48  1.0
  Bi  Bi1  1  0.68  0.29  0.69  1.0
  Bi  Bi2  1  0.68  0.29  0.28  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_CdBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.57
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBi2As
_chemical_formula_sum   'Cd1 Bi2 As1'
_cell_volume   106.89
_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
  Cd  Cd0  1  0.0  0.0  0.48  1.0
  Bi  Bi1  1  0.68  0.29  0.28  1.0
  Bi  Bi2  1  0.68  0.29  0.69  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Cd Bi Bi As
Cd Bi Bi As 0 2 - o o 0 1 - o o 1 3 + o + 2 3 + o o 2 3 o o o 