data_CaTa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   5.52
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Bi
_chemical_formula_sum   'Ca1 Ta2 Bi1'
_cell_volume   92.98
_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
  Ta  Ta2  1  0.12  0.76  0.14  1.0
  Ta  Ta3  1  0.96  0.76  0.26  1.0
  Bi  Bi0  1  0.54  0.0  0.7  1.0

data_CaTa2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.4
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Bi
_chemical_formula_sum   'Ca1 Ta2 Bi1'
_cell_volume   92.98
_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
  Ta  Ta1  1  0.04  0.74  0.24  1.0
  Ta  Ta2  1  0.88  0.86  0.24  1.0
  Bi  Bi3  1  0.46  0.3  0.0  1.0

Ca Ta Ta Bi