data_[Er20As8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.3773]
_cell_length_b [7.5485]
_cell_length_c [7.6056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Er5(AsSe)2]
_chemical_formula_sum '[Er20 As8 Se8]'
_cell_volume [825.4053]
_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  16  0.1351  0.1582  0.3445  1
  Er  Er1  4  0.0000  0.0000  0.0000  1
  As  As2  8  0.0000  0.1466  0.6451  1
  Se  Se3  8  0.1975  0.0000  0.0000  1
]