data_TiAg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg2Bi
_chemical_formula_sum   'Ti1 Ag2 Bi1'
_cell_volume   83.71
_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
  Ti  Ti3  1  0.0  0.0  0.77  1.0
  Ag  Ag0  1  0.23  0.0  0.07  1.0
  Ag  Ag1  1  0.0  0.0  0.44  1.0
  Bi  Bi2  1  0.23  0.0  0.92  1.0

data_TiAg2Bi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiAg2Bi
_chemical_formula_sum   'Ti1 Ag2 Bi1'
_cell_volume   83.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ti  Ti0  1  0.0  0.0  0.77  1.0
  Ag  Ag1  1  0.0  0.0  0.44  1.0
  Ag  Ag2  1  0.23  0.0  0.07  1.0
  Bi  Bi3  1  0.23  0.0  0.92  1.0

Ti Ag Ag Bi
Ti Ag Ag Bi 0 3 o o o 0 2 o o o 1 3 o o - 1 2 o o o 2 2 o + o 2 2 + o o 