data_Mg2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   125.99
_cell_angle_beta   125.99
_cell_angle_gamma   79.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuIr
_chemical_formula_sum   'Mg2 Cu1 Ir1'
_cell_volume   61.05
_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
  Mg  Mg2  1  0.08  0.0  0.76  1.0
  Mg  Mg3  1  0.0  0.08  0.76  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.52  1.0

data_Mg2CuIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   129.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2CuIr
_chemical_formula_sum   'Mg4 Cu2 Ir2'
_cell_volume   122.09
_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
  Mg  Mg0  4  0.46  0.46  0.68  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.52  1.0

Mg Mg Cu Ir
Mg Mg Cu Ir 0 1 o o o 0 2 o o + 0 3 o o o 1 2 o o + 1 3 o o o 