data_[Nd6Er6Mg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9850]
_cell_length_b [5.0000]
_cell_length_c [11.1646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd3Er3Mg]
_chemical_formula_sum '[Nd6 Er6 Mg2]'
_cell_volume [440.5418]
_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  0.0580  0.2500  0.6064  1.0
  Nd  Nd1  2  0.2224  0.2500  0.3185  1.0
  Nd  Nd2  2  0.4972  0.2500  0.7492  1.0
  Er  Er3  2  0.0696  0.7500  0.1057  1.0
  Er  Er4  2  0.2119  0.7500  0.8191  1.0
  Er  Er5  2  0.3562  0.2500  0.0328  1.0
  Mg  Mg6  2  0.3610  0.7500  0.5357  1.0
]