data_ZrBi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   152.07
_cell_angle_beta   146.86
_cell_angle_gamma   43.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBi2Ir
_chemical_formula_sum   'Zr1 Bi2 Ir1'
_cell_volume   106.07
_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
  Bi  Bi0  1  0.0  0.13  0.28  1.0
  Bi  Bi1  1  0.8  0.0  0.64  1.0
  Ir  Ir2  1  0.0  0.0  0.92  1.0

data_ZrBi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.26
_cell_length_c   7.46
_cell_angle_alpha   106.57
_cell_angle_beta   103.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBi2Ir
_chemical_formula_sum   'Zr1 Bi2 Ir1'
_cell_volume   106.07
_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
  Bi  Bi1  1  0.16  0.36  0.16  1.0
  Bi  Bi2  1  0.72  0.84  0.84  1.0
  Ir  Ir3  1  0.08  0.08  0.08  1.0

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