data_CaTaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   154.93
_cell_angle_beta   154.93
_cell_angle_gamma   35.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaBi
_chemical_formula_sum   'Ca1 Ta1 Bi1'
_cell_volume   77.51
_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  0.7  1.0
  Ta  Ta2  1  0.0  0.0  0.49  1.0
  Bi  Bi0  1  0.0  0.0  0.21  1.0

data_CaTaBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   107.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTaBi
_chemical_formula_sum   'Ca2 Ta2 Bi2'
_cell_volume   155.02
_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
  Ca  Ca0  2  0.2  0.5  0.7  1.0
  Ta  Ta1  2  0.49  0.0  0.49  1.0
  Bi  Bi2  2  0.21  0.0  0.21  1.0

Ca Ta Bi
Ca Ta Bi 0 1 o o o 1 2 o o o 