data_[Y12P4Pb2S6]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6073]
_cell_length_b [4.0128]
_cell_length_c [8.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6P2PbS3]
_chemical_formula_sum '[Y12 P4 Pb2 S6]'
_cell_volume [564.7381]
_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  0.0032  0.0000  0.2732  1.0
  Y  Y1  4  0.1703  0.5000  0.5783  1.0
  Y  Y2  4  0.1740  0.5000  0.0988  1.0
  P  P3  4  0.1680  0.0000  0.3373  1.0
  Pb  Pb4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1657  0.0000  0.8320  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]