data_[Y16Er4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9787]
_cell_length_b [13.4129]
_cell_length_c [20.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y4ErSe6]
_chemical_formula_sum '[Y16 Er4 Se24]'
_cell_volume [1107.4192]
_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
[
  Y  Y0  8  0.0000  0.1409  0.0384  1
  Y  Y1  8  0.0000  0.4108  0.1275  1
  Er  Er2  4  0.0000  0.3480  0.7500  1
  Se  Se3  8  0.0000  0.0543  0.1674  1
  Se  Se4  8  0.0000  0.2305  0.5909  1
  Se  Se5  4  0.0000  0.3061  0.2500  1
  Se  Se6  4  0.0000  0.5000  0.0000  1
]