data_[Y12Bi2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6382]
_cell_length_b [4.0544]
_cell_length_c [8.1582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6BiP2S3]
_chemical_formula_sum '[Y12 Bi2 P4 S6]'
_cell_volume [569.1639]
_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  0.0047  0.0000  0.2759  1.0
  Y  Y1  4  0.1703  0.5000  0.5787  1.0
  Y  Y2  4  0.1760  0.5000  0.1014  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1680  0.0000  0.3365  1.0
  S  S5  4  0.1639  0.0000  0.8327  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]