data_ZrAl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   4.13
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   92.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Bi
_chemical_formula_sum   'Zr1 Al2 Bi1'
_cell_volume   86.36
_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  Zr3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.68  0.07  0.35  1.0
  Al  Al1  1  0.45  0.07  0.79  1.0
  Bi  Bi2  1  0.86  0.0  0.07  1.0

data_ZrAl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.13
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   92.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Bi
_chemical_formula_sum   'Zr1 Al2 Bi1'
_cell_volume   86.36
_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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.45  0.07  0.79  1.0
  Al  Al2  1  0.68  0.07  0.35  1.0
  Bi  Bi3  1  0.86  0.0  0.07  1.0

Zr Al Al Bi
Zr Al Al Bi 0 3 - o o 0 2 o o - 0 2 - o - 1 3 o o o 2 3 o o + 