data_[Ce6Er4Tm2S12]
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
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7682]
_cell_length_b [11.7087]
_cell_length_c [6.9203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3Er2TmS6]
_chemical_formula_sum '[Ce6 Er4 Tm2 S12]'
_cell_volume [517.7072]
_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  0.0000  0.1671  0.5000  1.0
  Ce  Ce1  2  0.0000  0.5000  0.5000  1.0
  Er  Er2  4  0.0000  0.3333  0.0000  1.0
  Tm  Tm3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2438  0.1661  0.2332  1.0
  S  S5  4  0.2458  0.5000  0.2337  1.0
]