data_Na2TaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   4.52
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   94.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaBi
_chemical_formula_sum   'Na2 Ta1 Bi1'
_cell_volume   104.1
_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
  Na  Na1  1  0.51  0.0  0.08  1.0
  Na  Na2  1  0.47  0.26  0.85  1.0
  Ta  Ta3  1  0.76  0.0  0.76  1.0
  Bi  Bi0  1  0.22  0.26  0.07  1.0

data_Na2TaBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.52
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   94.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaBi
_chemical_formula_sum   'Na2 Ta1 Bi1'
_cell_volume   104.1
_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
  Na  Na0  1  0.47  0.26  0.85  1.0
  Na  Na1  1  0.51  0.0  0.08  1.0
  Ta  Ta2  1  0.76  0.0  0.76  1.0
  Bi  Bi3  1  0.22  0.26  0.07  1.0

Na Na Ta Bi
Na Na Ta Bi 0 3 o o o 0 1 o o - 1 3 o o + 1 2 o o o 