data_ZrBiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   3.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBiIr2
_chemical_formula_sum   'Zr1 Bi1 Ir2'
_cell_volume   76.19
_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  0.01  0.0  0.0  1.0
  Ir  Ir1  1  0.51  0.21  0.76  1.0
  Ir  Ir2  1  0.51  0.79  0.76  1.0

data_ZrBiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   100.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBiIr2
_chemical_formula_sum   'Zr1 Bi1 Ir2'
_cell_volume   76.19
_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  -0.0  0.01  0.0  1.0
  Ir  Ir2  1  0.76  0.51  0.21  1.0
  Ir  Ir3  1  0.76  0.51  0.79  1.0

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