data_[Er6Sb3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1155]
_cell_length_b [4.1155]
_cell_length_c [20.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er2SbS]
_chemical_formula_sum '[Er6 Sb3 S3]'
_cell_volume [294.5870]
_cell_formula_units_Z [3]
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  0.0000  0.0000  0.2214  1
  Er  Er1  2  0.3333  0.6667  0.4070  1
  Er  Er2  2  0.3333  0.6667  0.9279  1
  Sb  Sb3  2  0.3333  0.6667  0.6863  1
  Sb  Sb4  1  0.0000  0.0000  0.5000  1
  S  S5  2  0.3333  0.6667  0.1470  1
  S  S6  1  0.0000  0.0000  0.0000  1
]