data_CaTa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   142.11
_cell_angle_beta   134.04
_cell_angle_gamma   61.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Bi
_chemical_formula_sum   'Ca1 Ta2 Bi1'
_cell_volume   90.31
_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  0.0  0.31  0.48  1.0
  Ta  Ta3  1  0.92  0.0  0.61  1.0
  Bi  Bi0  1  0.0  0.0  0.09  1.0

data_CaTa2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   4.62
_cell_length_c   5.91
_cell_angle_alpha   112.98
_cell_angle_beta   108.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Bi
_chemical_formula_sum   'Ca1 Ta2 Bi1'
_cell_volume   90.31
_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  0.0  0.61  0.69  1.0
  Ta  Ta2  1  0.69  0.17  0.17  1.0
  Bi  Bi3  1  0.0  0.09  0.09  1.0

Ca Ta Ta Bi