data_[Y8Sc2S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6757]
_cell_length_b [3.7811]
_cell_length_c [11.5193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y4ScS7]
_chemical_formula_sum '[Y8 Sc2 S14]'
_cell_volume [533.7800]
_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
[
  Y  Y0  2  0.1116  0.0000  0.4282  1
  Y  Y1  2  0.1977  0.5000  0.8032  1
  Y  Y2  2  0.3010  0.0000  0.1917  1
  Y  Y3  2  0.4988  0.5000  0.9967  1
  Sc  Sc4  2  0.3889  0.5000  0.5773  1
  S  S5  2  0.0358  0.0000  0.7770  1
  S  S6  2  0.1591  0.5000  0.0511  1
  S  S7  2  0.2446  0.5000  0.3601  1
  S  S8  2  0.2684  0.0000  0.6457  1
  S  S9  2  0.3378  0.0000  0.9469  1
  S  S10  2  0.4610  0.5000  0.2157  1
  S  S11  2  0.4954  0.0000  0.5064  1
]