data_[Sr6Er8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3877]
_cell_length_b [11.4232]
_cell_length_c [7.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3(ErS2)4]
_chemical_formula_sum '[Sr6 Er8 S16]'
_cell_volume [745.2201]
_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
[
  Sr  Sr0  4  0.2500  0.2500  0.5000  1
  Sr  Sr1  2  0.0000  0.5000  0.5000  1
  Er  Er2  4  0.2500  0.2500  0.0000  1
  Er  Er3  2  0.0000  0.0000  0.0000  1
  Er  Er4  2  0.0000  0.0000  0.5000  1
  S  S5  4  0.0000  0.2405  0.0000  1
  S  S6  4  0.0000  0.2417  0.5000  1
  S  S7  4  0.2252  0.0000  0.4728  1
  S  S8  4  0.2352  0.0000  0.9833  1
]