data_TiBi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.02
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi2Pd
_chemical_formula_sum   'Ti1 Bi2 Pd1'
_cell_volume   95.26
_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  0.31  1.0
  Bi  Bi0  1  0.57  0.01  0.98  1.0
  Bi  Bi1  1  0.0  0.0  0.49  1.0
  Pd  Pd2  1  0.57  0.01  0.07  1.0

data_TiBi2Pd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.15
_cell_length_b   4.02
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiBi2Pd
_chemical_formula_sum   'Ti1 Bi2 Pd1'
_cell_volume   95.26
_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  0.31  1.0
  Bi  Bi1  1  0.0  0.0  0.49  1.0
  Bi  Bi2  1  0.57  0.0  0.98  1.0
  Pd  Pd3  1  0.57  0.0  0.07  1.0

Ti Bi Bi Pd
Ti Bi Bi Pd 0 2 o o o 1 3 o o + 