data_MgNb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.84
_cell_angle_alpha   112.17
_cell_angle_beta   112.17
_cell_angle_gamma   32.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Ir
_chemical_formula_sum   'Mg1 Nb2 Ir1'
_cell_volume   69.0
_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  0.33  0.0  0.26  1.0
  Nb  Nb2  1  0.27  0.0  0.35  1.0
  Nb  Nb3  1  0.99  0.0  0.36  1.0
  Ir  Ir0  1  0.28  0.0  0.17  1.0

data_MgNb2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.84
_cell_length_c   5.34
_cell_angle_alpha   112.17
_cell_angle_beta   106.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Ir
_chemical_formula_sum   'Mg1 Nb2 Ir1'
_cell_volume   69.0
_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  0.26  0.33  1.0
  Nb  Nb1  1  0.0  0.35  0.27  1.0
  Nb  Nb2  1  0.0  0.36  0.99  1.0
  Ir  Ir3  1  0.0  0.17  0.28  1.0

Mg Nb Nb Ir