data_CaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   8.44
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2
_chemical_formula_sum   'Ca2 Bi4'
_cell_volume   224.91
_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  Ca4  1  0.0  0.0  0.0  1.0
  Ca  Ca5  1  0.32  0.22  0.88  1.0
  Bi  Bi0  1  0.5  0.19  0.0  1.0
  Bi  Bi1  1  0.13  0.25  0.0  1.0
  Bi  Bi2  1  0.19  0.03  0.88  1.0
  Bi  Bi3  1  0.44  0.4  0.88  1.0

data_CaBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   5.76
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2
_chemical_formula_sum   'Ca2 Bi4'
_cell_volume   224.91
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.68  0.12  0.78  1.0
  Bi  Bi2  1  0.5  0.0  0.81  1.0
  Bi  Bi3  1  0.56  0.12  0.6  1.0
  Bi  Bi4  1  0.81  0.12  0.97  1.0
  Bi  Bi5  1  0.87  0.0  0.75  1.0

Ca Ca Bi Bi Bi Bi
Ca Ca Bi Bi Bi Bi 0 4 o o - 1 3 o o + 1 2 o o + 1 5 o o o 2 5 o o - 3 5 o o - 