data_Mg2NbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   137.49
_cell_angle_beta   137.49
_cell_angle_gamma   61.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbIr
_chemical_formula_sum   'Mg2 Nb1 Ir1'
_cell_volume   69.44
_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  0.94  0.3  1.0
  Mg  Mg2  1  0.94  0.0  0.3  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.6  1.0

data_Mg2NbIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   120.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2NbIr
_chemical_formula_sum   'Mg4 Nb2 Ir2'
_cell_volume   138.89
_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  4  0.17  0.47  0.64  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.4  0.0  0.4  1.0

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