data_Mg2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ReIr
_chemical_formula_sum   'Mg2 Re1 Ir1'
_cell_volume   63.66
_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  Mg1  1  0.33  0.85  0.38  1.0
  Mg  Mg2  1  0.33  0.15  0.38  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.67  0.0  0.0  1.0

data_Mg2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   116.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ReIr
_chemical_formula_sum   'Mg2 Re1 Ir1'
_cell_volume   63.66
_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  0.38  0.33  0.85  1.0
  Mg  Mg1  1  0.38  0.33  0.15  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.67  0.0  1.0

Mg Mg Re Ir