data_[Nd6Er6Be6]
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
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.2477]
_cell_length_b [12.0057]
_cell_length_c [6.9564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NdErBe]
_chemical_formula_sum '[Nd6 Er6 Be6]'
_cell_volume [438.2692]
_cell_formula_units_Z [6]
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  4  0.0000  0.2473  0.9950  1
  Nd  Nd1  2  0.0000  0.0000  0.1957  1
  Er  Er2  4  0.5000  0.1682  0.2595  1
  Er  Er3  2  0.0000  0.0000  0.7093  1
  Be  Be4  4  0.5000  0.0930  0.8585  1
  Be  Be5  2  0.5000  0.0000  0.5571  1
]