data_MgNb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   136.45
_cell_angle_beta   136.45
_cell_angle_gamma   63.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Ir
_chemical_formula_sum   'Mg1 Nb2 Ir1'
_cell_volume   67.22
_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  0.0  1.0
  Nb  Nb2  1  0.94  0.0  0.23  1.0
  Nb  Nb3  1  0.0  0.94  0.23  1.0
  Ir  Ir0  1  0.0  0.0  0.46  1.0

data_MgNb2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   121.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNb2Ir
_chemical_formula_sum   'Mg2 Nb4 Ir2'
_cell_volume   134.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Nb  Nb1  4  0.03  0.03  0.29  1.0
  Ir  Ir2  2  0.0  0.0  0.46  1.0

Mg Nb Nb Ir