data_CrBiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   138.42
_cell_angle_beta   138.42
_cell_angle_gamma   60.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBiAs2
_chemical_formula_sum   'Cr1 Bi1 As2'
_cell_volume   86.19
_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
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.0  0.07  0.52  1.0
  As  As0  1  0.07  0.0  0.52  1.0
  As  As1  1  0.0  0.0  0.04  1.0

data_CrBiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.83
_cell_angle_alpha   110.79
_cell_angle_beta   110.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBiAs2
_chemical_formula_sum   'Cr1 Bi1 As2'
_cell_volume   86.19
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.45  0.52  0.45  1.0
  As  As2  1  0.04  0.04  0.04  1.0
  As  As3  1  0.52  0.45  0.45  1.0

Cr Bi As As
Cr Bi As As 0 3 o o o 1 2 o o o 