data_ZrMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.47
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Ir
_chemical_formula_sum   'Zr1 Mo2 Ir1'
_cell_volume   67.42
_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  0.98  0.0  0.69  1.0
  Mo  Mo1  1  0.75  0.0  0.08  1.0
  Mo  Mo2  1  0.95  0.23  0.22  1.0
  Ir  Ir0  1  0.96  0.23  0.98  1.0

data_ZrMo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.47
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Ir
_chemical_formula_sum   'Zr1 Mo2 Ir1'
_cell_volume   67.42
_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  0.98  0.0  0.69  1.0
  Mo  Mo1  1  0.75  0.0  0.08  1.0
  Mo  Mo2  1  0.95  0.23  0.22  1.0
  Ir  Ir3  1  0.96  0.23  0.98  1.0

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