data_[Y2Sb6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4950]
_cell_length_b [3.8538]
_cell_length_c [11.8712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y(SbS2)3]
_chemical_formula_sum '[Y2 Sb6 S12]'
_cell_volume [514.0985]
_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  0.3151  0.2500  0.9716  1.0
  Sb  Sb1  2  0.0919  0.7500  0.1557  1.0
  Sb  Sb2  2  0.1643  0.2500  0.5826  1.0
  Sb  Sb3  2  0.4723  0.7500  0.7136  1.0
  S  S4  2  0.1177  0.7500  0.4386  1.0
  S  S5  2  0.1228  0.7500  0.9549  1.0
  S  S6  2  0.2416  0.2500  0.1980  1.0
  S  S7  2  0.2863  0.7500  0.7891  1.0
  S  S8  2  0.3806  0.2500  0.5626  1.0
  S  S9  2  0.4622  0.7500  0.1043  1.0
]