data_[Er6Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8307]
_cell_length_b [3.8702]
_cell_length_c [11.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er3ScS6]
_chemical_formula_sum '[Er6 Sc2 S12]'
_cell_volume [442.4395]
_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  2  0.1592  0.2500  0.0821  1.0
  Er  Er1  2  0.3170  0.7500  0.4967  1.0
  Er  Er2  2  0.4239  0.2500  0.8314  1.0
  Sc  Sc3  2  0.0381  0.2500  0.6829  1.0
  S  S4  2  0.0839  0.7500  0.9013  1.0
  S  S5  2  0.1035  0.2500  0.4626  1.0
  S  S6  2  0.1835  0.7500  0.2522  1.0
  S  S7  2  0.2449  0.7500  0.7176  1.0
  S  S8  2  0.4016  0.2500  0.0687  1.0
  S  S9  2  0.4779  0.2500  0.6153  1.0
]