data_Mg2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuIr
_chemical_formula_sum   'Mg2 Cu1 Ir1'
_cell_volume   62.81
_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  0.57  0.0  0.43  1.0
  Mg  Mg3  1  0.57  0.0  0.17  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.3  1.0

data_Mg2CuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuIr
_chemical_formula_sum   'Mg2 Cu1 Ir1'
_cell_volume   62.81
_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  Mg0  1  0.57  0.0  0.17  1.0
  Mg  Mg1  1  0.57  0.0  0.43  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.3  1.0

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