data_NaTiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   9.13
_cell_angle_alpha   102.51
_cell_angle_beta   102.51
_cell_angle_gamma   60.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiBi2
_chemical_formula_sum   'Na1 Ti1 Bi2'
_cell_volume   111.54
_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
  Ti  Ti3  1  0.14  0.0  0.42  1.0
  Bi  Bi0  1  0.93  0.0  0.34  1.0
  Bi  Bi1  1  0.34  0.0  0.5  1.0

data_NaTiBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   9.1
_cell_angle_alpha   90.72
_cell_angle_beta   101.58
_cell_angle_gamma   119.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiBi2
_chemical_formula_sum   'Na1 Ti1 Bi2'
_cell_volume   111.54
_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
  Ti  Ti1  1  0.72  0.0  0.58  1.0
  Bi  Bi2  1  0.6  0.0  0.66  1.0
  Bi  Bi3  1  0.84  0.0  0.5  1.0

Na Ti Bi Bi