data_[Ba8Y4Tm4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2483]
_cell_length_b [17.2834]
_cell_length_c [13.6415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YTmS5]
_chemical_formula_sum '[Ba8 Y4 Tm4 S20]'
_cell_volume [1001.6247]
_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
[
  Ba  Ba0  4  0.0000  0.1031  0.6812  1.0
  Ba  Ba1  4  0.0000  0.1436  0.2974  1.0
  Y  Y2  4  0.0000  0.4687  0.4564  1.0
  Tm  Tm3  4  0.0000  0.2172  0.0187  1.0
  S  S4  4  0.0000  0.0616  0.0605  1.0
  S  S5  4  0.0000  0.2780  0.6487  1.0
  S  S6  4  0.0000  0.3154  0.3918  1.0
  S  S7  4  0.0000  0.3721  0.9961  1.0
  S  S8  4  0.0000  0.4915  0.7733  1.0
]