data_NaTaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   3.29
_cell_angle_alpha   100.06
_cell_angle_beta   100.06
_cell_angle_gamma   98.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaBi2
_chemical_formula_sum   'Na1 Ta1 Bi2'
_cell_volume   99.01
_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  Na2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.65  0.0  0.0  1.0
  Bi  Bi0  1  0.38  0.86  0.59  1.0
  Bi  Bi1  1  0.38  0.14  0.59  1.0

data_NaTaBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   98.9
_cell_angle_beta   100.06
_cell_angle_gamma   100.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaBi2
_chemical_formula_sum   'Na1 Ta1 Bi2'
_cell_volume   99.01
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.65  0.0  1.0
  Bi  Bi2  1  0.59  0.38  0.14  1.0
  Bi  Bi3  1  0.59  0.38  0.86  1.0

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