data_[Er12Be4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3463]
_cell_length_b [14.0559]
_cell_length_c [6.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3BeSe6]
_chemical_formula_sum '[Er12 Be4 Se24]'
_cell_volume [996.9846]
_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
[
  Er  Er0  8  0.1715  0.1076  0.5239  1
  Er  Er1  4  0.0000  0.3751  0.6005  1
  Be  Be2  4  0.0000  0.1980  0.9628  1
  Se  Se3  8  0.1596  0.4852  0.3043  1
  Se  Se4  8  0.1636  0.2607  0.8190  1
  Se  Se5  4  0.0000  0.0469  0.8428  1
  Se  Se6  4  0.0000  0.2178  0.3140  1
]