data_CaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi
_chemical_formula_sum   'Ca2 Bi2'
_cell_volume   140.12
_cell_formula_units_Z   2
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
  Ca  Ca2  1  0.47  0.43  0.96  1.0
  Ca  Ca3  1  0.0  0.86  0.65  1.0
  Bi  Bi0  1  0.0  0.0  0.31  1.0
  Bi  Bi1  1  0.0  0.0  0.0  1.0

data_CaBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi
_chemical_formula_sum   'Ca2 Bi2'
_cell_volume   140.12
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.0  0.86  0.65  1.0
  Ca  Ca1  1  0.47  0.43  0.96  1.0
  Bi  Bi2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.0  0.31  1.0

Ca Ca Bi Bi
Ca Ca Bi Bi 0 3 o o + 1 2 o + o 1 3 o + + 2 3 o o o 