data_Zr2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   4.5
_cell_angle_alpha   111.88
_cell_angle_beta   111.88
_cell_angle_gamma   36.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BiIr
_chemical_formula_sum   'Zr2 Bi1 Ir1'
_cell_volume   85.3
_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  0.28  0.0  0.15  1.0
  Zr  Zr3  1  0.53  0.0  0.13  1.0
  Bi  Bi0  1  0.48  0.0  0.98  1.0
  Ir  Ir1  1  0.95  0.0  0.95  1.0

data_Zr2BiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.5
_cell_length_c   5.92
_cell_angle_alpha   111.88
_cell_angle_beta   108.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BiIr
_chemical_formula_sum   'Zr2 Bi1 Ir1'
_cell_volume   85.3
_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  0.13  0.53  1.0
  Zr  Zr1  1  0.0  0.15  0.28  1.0
  Bi  Bi2  1  0.0  0.98  0.48  1.0
  Ir  Ir3  1  0.0  0.95  0.95  1.0

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