data_[Er6Sn3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7569]
_cell_length_b [3.7569]
_cell_length_c [23.7026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Er2SnS]
_chemical_formula_sum '[Er6 Sn3 S3]'
_cell_volume [289.7225]
_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  3  0.0000  0.0000  0.0682  1.0
  Er  Er1  3  0.0000  0.0000  0.2650  1.0
  Sn  Sn2  3  0.0000  0.0000  0.4993  1.0
  S  S3  3  0.0000  0.0000  0.6676  1.0
]