data_Ta2CuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   135.42
_cell_angle_beta   135.42
_cell_angle_gamma   64.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuBi
_chemical_formula_sum   'Ta2 Cu1 Bi1'
_cell_volume   74.0
_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
  Ta  Ta2  1  0.03  0.0  0.25  1.0
  Ta  Ta3  1  0.0  0.03  0.25  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.51  1.0

data_Ta2CuBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   122.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2CuBi
_chemical_formula_sum   'Ta4 Cu2 Bi2'
_cell_volume   148.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ta  Ta0  4  0.26  0.49  0.77  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.49  0.0  0.49  1.0

Ta Ta Cu Bi
Ta Ta Cu Bi 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 