data_[Er12Be4S24]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8382]
_cell_length_b [13.4436]
_cell_length_c [5.9259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3BeS6]
_chemical_formula_sum '[Er12 Be4 S24]'
_cell_volume [863.4312]
_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  0.1731  0.1091  0.9756  1.0
  Er  Er1  4  0.0000  0.3762  0.9036  1.0
  Be  Be2  4  0.0000  0.1965  0.5357  1.0
  S  S3  8  0.1600  0.4863  0.1971  1.0
  S  S4  8  0.1600  0.2608  0.6780  1.0
  S  S5  4  0.0000  0.0482  0.6577  1.0
  S  S6  4  0.0000  0.2168  0.1869  1.0
]