data_Zn2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.79
_cell_angle_alpha   100.53
_cell_angle_beta   100.53
_cell_angle_gamma   34.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2MoIr
_chemical_formula_sum   'Zn2 Mo1 Ir1'
_cell_volume   59.19
_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
  Zn  Zn2  1  0.55  0.0  0.2  1.0
  Zn  Zn3  1  0.53  0.0  0.5  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.04  0.0  0.35  1.0

data_Zn2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.71
_cell_length_c   4.79
_cell_angle_alpha   100.53
_cell_angle_beta   90.0
_cell_angle_gamma   107.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2MoIr
_chemical_formula_sum   'Zn2 Mo1 Ir1'
_cell_volume   59.19
_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
  Zn  Zn0  1  0.0  0.45  0.8  1.0
  Zn  Zn1  1  0.0  0.47  0.5  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.96  0.65  1.0

Zn Zn Mo Ir
Zn Zn Mo Ir 0 1 o o o 2 3 o o o 