data_[Er4Te4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3078]
_cell_length_b [3.9263]
_cell_length_c [7.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErTeS3]
_chemical_formula_sum '[Er4 Te4 S12]'
_cell_volume [475.7921]
_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  0.2192  0.0000  0.2314  1.0
  Te  Te1  4  0.0485  0.5000  0.6792  1.0
  S  S2  4  0.0383  0.0000  0.2129  1.0
  S  S3  4  0.1611  0.5000  0.0229  1.0
  S  S4  4  0.1761  0.0000  0.5946  1.0
]