data_[Er4Si4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4617]
_cell_length_b [7.1064]
_cell_length_c [11.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ErSiS3]
_chemical_formula_sum '[Er4 Si4 S12]'
_cell_volume [424.0436]
_cell_formula_units_Z [4]
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  4  0.2946  0.1255  0.7476  1.0
  Si  Si1  4  0.3508  0.6066  0.9332  1.0
  S  S2  4  0.0801  0.0248  0.2362  1.0
  S  S3  4  0.2216  0.6920  0.0657  1.0
  S  S4  4  0.4295  0.1743  0.0765  1.0
]