data_Mg2MnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnIr
_chemical_formula_sum   'Mg2 Mn1 Ir1'
_cell_volume   64.81
_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  Mg1  1  0.4  0.05  0.49  1.0
  Mg  Mg2  1  0.4  0.95  0.49  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.8  0.0  0.0  1.0

data_Mg2MnIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.8
_cell_length_b   2.97
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   108.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2MnIr
_chemical_formula_sum   'Mg2 Mn1 Ir1'
_cell_volume   64.81
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.4  0.5  0.95  1.0
  Mg  Mg1  1  0.4  0.5  0.05  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.8  0.0  0.0  1.0

Mg Mg Mn Ir
Mg Mg Mn Ir 0 1 o - o 2 3 - o o 