data_Mg2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   4.76
_cell_angle_alpha   104.84
_cell_angle_beta   104.84
_cell_angle_gamma   32.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrSe
_chemical_formula_sum   'Mg2 Ir1 Se1'
_cell_volume   71.84
_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  0.26  0.0  0.33  1.0
  Mg  Mg2  1  0.52  0.0  0.25  1.0
  Ir  Ir0  1  0.73  0.0  0.96  1.0
  Se  Se3  1  0.09  0.0  0.35  1.0

data_Mg2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.76
_cell_length_c   5.39
_cell_angle_alpha   104.84
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrSe
_chemical_formula_sum   'Mg2 Ir1 Se1'
_cell_volume   71.84
_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  0.25  0.52  1.0
  Mg  Mg1  1  0.0  0.33  0.26  1.0
  Ir  Ir2  1  0.0  0.96  0.73  1.0
  Se  Se3  1  0.0  0.35  0.09  1.0

Mg Mg Ir Se
Mg Mg Ir Se 0 3 o o o 0 1 o o o 1 2 o o - 2 3 + o + 