data_[Ce6Er2S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8034]
_cell_length_b [7.4286]
_cell_length_c [12.1308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce3ErS6]
_chemical_formula_sum '[Ce6 Er2 S12]'
_cell_volume [511.2305]
_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  0.2110  0.0931  0.7493  1.0
  Ce  Ce1  2  0.5000  0.0000  0.5000  1.0
  Er  Er2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0958  0.1903  0.4221  1.0
  S  S4  4  0.2393  0.6831  0.4230  1.0
  S  S5  4  0.3971  0.0632  0.2441  1.0
]