data_[Y12P4S6Cl2]
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 [17.3338]
_cell_length_b [3.9606]
_cell_length_c [7.9529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6P2S3Cl]
_chemical_formula_sum '[Y12 P4 S6 Cl2]'
_cell_volume [531.8837]
_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  0.0035  0.0000  0.2771  1.0
  Y  Y1  4  0.1691  0.5000  0.5801  1.0
  Y  Y2  4  0.1787  0.5000  0.0962  1.0
  P  P3  4  0.1651  0.0000  0.3298  1.0
  S  S4  4  0.1602  0.0000  0.8345  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  Cl  Cl6  2  0.0000  0.5000  0.0000  1.0
]