data_[Ce8Er6Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  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 [11.6215]
_cell_length_b [11.6363]
_cell_length_c [8.2202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce4Er3Se8]
_chemical_formula_sum '[Ce8 Er6 Se16]'
_cell_volume [787.4303]
_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
[
  Ce  Ce0  4  0.2500  0.2500  0.5000  1.0
  Ce  Ce1  2  0.0000  0.0000  0.0000  1.0
  Ce  Ce2  2  0.0000  0.5000  0.5000  1.0
  Er  Er3  4  0.2500  0.2500  0.0000  1.0
  Er  Er4  2  0.0000  0.0000  0.5000  1.0
  Se  Se5  4  0.0000  0.2451  0.5000  1.0
  Se  Se6  4  0.0000  0.2566  0.0000  1.0
  Se  Se7  4  0.2481  0.5000  0.0097  1.0
  Se  Se8  4  0.2492  0.5000  0.4876  1.0
]