data_[Er10Se16]
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/m]
_cell_length_a [13.3508]
_cell_length_b [8.1912]
_cell_length_c [9.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er5Se8]
_chemical_formula_sum '[Er10 Se16]'
_cell_volume [769.3137]
_cell_formula_units_Z [2]
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  0.2593  0.5000  1
  Er  Er1  4  0.2225  0.5000  0.9939  1
  Er  Er2  2  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.2136  0.2312  0.1685  1
  Se  Se4  4  0.0160  0.0000  0.3130  1
  Se  Se5  4  0.0461  0.5000  0.3422  1
]