data_Ca2TaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   134.75
_cell_angle_beta   134.75
_cell_angle_gamma   65.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaBi
_chemical_formula_sum   'Ca2 Ta1 Bi1'
_cell_volume   107.74
_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
  Ca  Ca2  1  0.0  0.31  0.52  1.0
  Ta  Ta3  1  0.0  0.0  0.04  1.0
  Bi  Bi0  1  0.31  0.0  0.52  1.0

data_Ca2TaBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   6.01
_cell_angle_alpha   112.63
_cell_angle_beta   112.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaBi
_chemical_formula_sum   'Ca2 Ta1 Bi1'
_cell_volume   107.74
_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
  Ca  Ca1  1  0.79  0.31  0.79  1.0
  Ta  Ta2  1  0.96  0.0  0.96  1.0
  Bi  Bi3  1  0.48  0.0  0.79  1.0

Ca Ca Ta Bi