data_[Ce6Er2Se12]
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 [P2_1/c]
_cell_length_a [7.0334]
_cell_length_b [7.7842]
_cell_length_c [12.6392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce3ErSe6]
_chemical_formula_sum '[Ce6 Er2 Se12]'
_cell_volume [579.7068]
_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  0.2048  0.1029  0.7480  1.0
  Ce  Ce1  2  0.5000  0.0000  0.5000  1.0
  Er  Er2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0909  0.1864  0.4239  1.0
  Se  Se4  4  0.2472  0.6794  0.4232  1.0
  Se  Se5  4  0.3997  0.0589  0.2439  1.0
]