data_[Nd2Mg6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5706]
_cell_length_b [5.9487]
_cell_length_c [7.3339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdMg3Ir]
_chemical_formula_sum '[Nd2 Mg6 Ir2]'
_cell_volume [230.8493]
_cell_formula_units_Z [2]
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
[
  Nd  Nd0  2  0.1031  0.2500  0.4011  1.0
  Mg  Mg1  4  0.4910  0.5004  0.2059  1.0
  Mg  Mg2  2  0.0312  0.2500  0.8856  1.0
  Ir  Ir3  2  0.3250  0.7500  0.4650  1.0
]