data_ZrMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   133.57
_cell_angle_beta   133.57
_cell_angle_gamma   67.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoIr2
_chemical_formula_sum   'Zr1 Mo1 Ir2'
_cell_volume   65.77
_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
  Mo  Mo2  1  0.0  0.98  0.09  1.0
  Ir  Ir0  1  0.98  0.0  0.09  1.0
  Ir  Ir1  1  0.0  0.0  0.18  1.0

data_ZrMoIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   123.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMoIr2
_chemical_formula_sum   'Zr2 Mo2 Ir4'
_cell_volume   131.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mo  Mo1  2  0.4  0.5  0.89  1.0
  Ir  Ir2  2  0.32  0.5  0.82  1.0
  Ir  Ir3  2  0.4  0.5  0.89  1.0

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