data_[Er8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1495]
_cell_length_b [12.0717]
_cell_length_c [6.9949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er2Se3]
_chemical_formula_sum '[Er8 Se12]'
_cell_volume [568.2078]
_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  4  0.0000  0.0872  0.7500  1.0
  Er  Er1  4  0.0000  0.2566  0.2500  1.0
  Se  Se2  8  0.2336  0.0872  0.4984  1.0
  Se  Se3  4  0.2500  0.2500  0.0000  1.0
]