data_CaCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   136.69
_cell_angle_beta   136.69
_cell_angle_gamma   62.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuBi2
_chemical_formula_sum   'Ca1 Cu1 Bi2'
_cell_volume   105.0
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.25  0.0  0.6  1.0
  Bi  Bi0  1  0.0  0.0  0.2  1.0
  Bi  Bi1  1  0.0  0.25  0.6  1.0

data_CaCuBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   6.09
_cell_angle_alpha   111.65
_cell_angle_beta   111.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuBi2
_chemical_formula_sum   'Ca1 Cu1 Bi2'
_cell_volume   105.0
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.6  0.35  0.35  1.0
  Bi  Bi2  1  0.2  0.2  0.2  1.0
  Bi  Bi3  1  0.35  0.6  0.35  1.0

Ca Cu Bi Bi
Ca Cu Bi Bi 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 