data_[Nd8Er4F44]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.6779]
_cell_length_b [10.4339]
_cell_length_c [11.2395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Nd2ErF11]
_chemical_formula_sum '[Nd8 Er4 F44]'
_cell_volume [1017.6711]
_cell_formula_units_Z [4]
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  8  0.1648  0.1908  0.0000  1
  Er  Er1  4  0.0000  0.5000  0.2500  1
  F  F2  16  0.0981  0.3329  0.1476  1
  F  F3  16  0.1953  0.4274  0.3644  1
  F  F4  8  0.1063  0.1872  0.5000  1
  F  F5  4  0.0000  0.0000  0.0000  1
]