data_MgIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.52
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIn2Ir
_chemical_formula_sum   'Mg1 In2 Ir1'
_cell_volume   80.73
_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  Mg3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.84  0.26  0.49  1.0
  In  In1  1  0.39  0.26  0.07  1.0
  Ir  Ir2  1  0.51  0.0  0.78  1.0

data_MgIn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.52
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIn2Ir
_chemical_formula_sum   'Mg1 In2 Ir1'
_cell_volume   80.73
_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  0.0  0.0  1.0
  In  In1  1  0.39  0.26  0.07  1.0
  In  In2  1  0.84  0.26  0.49  1.0
  Ir  Ir3  1  0.51  0.0  0.78  1.0

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