data_Zr2TiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   4.67
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   103.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiBi
_chemical_formula_sum   'Zr2 Ti1 Bi1'
_cell_volume   89.78
_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
  Zr  Zr2  1  0.32  0.34  0.07  1.0
  Zr  Zr3  1  0.32  0.0  0.65  1.0
  Ti  Ti1  1  0.44  0.0  0.33  1.0
  Bi  Bi0  1  0.57  0.34  0.57  1.0

data_Zr2TiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.67
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   103.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiBi
_chemical_formula_sum   'Zr2 Ti1 Bi1'
_cell_volume   89.78
_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
  Zr  Zr0  1  0.32  0.0  0.65  1.0
  Zr  Zr1  1  0.32  0.34  0.07  1.0
  Ti  Ti2  1  0.44  0.0  0.33  1.0
  Bi  Bi3  1  0.57  0.34  0.57  1.0

Zr Zr Ti Bi
Zr Zr Ti Bi 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 