data_CaCu2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   3.45
_cell_angle_alpha   103.58
_cell_angle_beta   103.58
_cell_angle_gamma   111.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Bi
_chemical_formula_sum   'Ca1 Cu2 Bi1'
_cell_volume   90.4
_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  Ca1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.84  0.31  0.57  1.0
  Cu  Cu3  1  0.84  0.69  0.57  1.0
  Bi  Bi0  1  0.13  0.0  0.0  1.0

data_CaCu2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   111.7
_cell_angle_beta   103.58
_cell_angle_gamma   103.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Bi
_chemical_formula_sum   'Ca1 Cu2 Bi1'
_cell_volume   90.4
_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  0.57  0.84  0.31  1.0
  Cu  Cu2  1  0.57  0.84  0.69  1.0
  Bi  Bi3  1  -0.0  0.13  0.0  1.0

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