data_[Y12P6S4Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4859]
_cell_length_b [3.9798]
_cell_length_c [7.9913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6P3S2Cl]
_chemical_formula_sum '[Y12 P6 S4 Cl2]'
_cell_volume [540.2421]
_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  4  0.0013  0.0000  0.7267  1.0
  Y  Y1  4  0.1657  0.5000  0.5900  1.0
  Y  Y2  4  0.1770  0.5000  0.0825  1.0
  P  P3  4  0.1629  0.0000  0.8342  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.1653  0.0000  0.3299  1.0
  Cl  Cl6  2  0.0000  0.5000  0.0000  1.0
]