data_MgScIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   4.68
_cell_angle_alpha   109.12
_cell_angle_beta   109.12
_cell_angle_gamma   33.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScIr2
_chemical_formula_sum   'Mg1 Sc1 Ir2'
_cell_volume   65.99
_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  Mg2  1  0.13  0.0  0.92  1.0
  Sc  Sc3  1  0.38  0.0  0.57  1.0
  Ir  Ir0  1  0.63  0.0  0.14  1.0
  Ir  Ir1  1  0.87  0.0  0.37  1.0

data_MgScIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.68
_cell_length_c   5.22
_cell_angle_alpha   109.12
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScIr2
_chemical_formula_sum   'Mg1 Sc1 Ir2'
_cell_volume   65.99
_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  0.92  0.13  1.0
  Sc  Sc1  1  0.0  0.57  0.38  1.0
  Ir  Ir2  1  0.0  0.14  0.63  1.0
  Ir  Ir3  1  0.0  0.37  0.87  1.0

Mg Sc Ir Ir