data_MgCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.24
_cell_angle_alpha   113.37
_cell_angle_beta   113.37
_cell_angle_gamma   36.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Ir
_chemical_formula_sum   'Mg1 Cu2 Ir1'
_cell_volume   55.1
_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  Mg3  1  0.03  0.0  0.9  1.0
  Cu  Cu0  1  0.06  0.0  0.05  1.0
  Cu  Cu1  1  0.44  0.0  0.91  1.0
  Ir  Ir2  1  0.69  0.0  0.91  1.0

data_MgCu2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.24
_cell_length_c   4.88
_cell_angle_alpha   113.37
_cell_angle_beta   108.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Ir
_chemical_formula_sum   'Mg1 Cu2 Ir1'
_cell_volume   55.1
_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  0.0  0.9  0.03  1.0
  Cu  Cu1  1  0.0  0.05  0.06  1.0
  Cu  Cu2  1  0.0  0.91  0.44  1.0
  Ir  Ir3  1  0.0  0.91  0.69  1.0

Mg Cu Cu Ir