data_Mg2SbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   33.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SbIr
_chemical_formula_sum   'Mg2 Sb1 Ir1'
_cell_volume   77.77
_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  0.0  0.0  0.83  1.0
  Mg  Mg2  1  0.2  0.0  0.21  1.0
  Sb  Sb3  1  0.0  0.0  0.99  1.0
  Ir  Ir0  1  0.2  0.0  0.49  1.0

data_Mg2SbIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.4
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   106.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SbIr
_chemical_formula_sum   'Mg2 Sb1 Ir1'
_cell_volume   77.77
_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  0.17  0.0  0.17  1.0
  Mg  Mg1  1  0.79  0.2  0.79  1.0
  Sb  Sb2  1  0.01  0.0  0.01  1.0
  Ir  Ir3  1  0.51  0.2  0.51  1.0

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