data_Mg3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   116.63
_cell_angle_beta   116.63
_cell_angle_gamma   116.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ir
_chemical_formula_sum   'Mg3 Ir1'
_cell_volume   70.17
_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  0.74  0.69  0.99  1.0
  Mg  Mg2  1  0.26  0.69  0.99  1.0
  Mg  Mg3  1  0.0  0.61  0.99  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Mg3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   116.63
_cell_angle_beta   100.7
_cell_angle_gamma   100.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ir
_chemical_formula_sum   'Mg3 Ir1'
_cell_volume   70.17
_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  0.99  0.25  0.3  1.0
  Mg  Mg1  1  0.99  0.72  0.3  1.0
  Mg  Mg2  1  0.99  0.99  0.37  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

Mg Mg Mg Ir