data_[Y12Sn2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  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 [17.6263]
_cell_length_b [4.0150]
_cell_length_c [8.1377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6SnP2S3]
_chemical_formula_sum '[Y12 Sn2 P4 S6]'
_cell_volume [561.1796]
_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  0.0027  0.0000  0.2679  1
  Y  Y1  4  0.1704  0.5000  0.5783  1
  Y  Y2  4  0.1727  0.5000  0.0957  1
  Sn  Sn3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1678  0.0000  0.3360  1
  S  S5  4  0.1661  0.0000  0.8316  1
  S  S6  2  0.0000  0.5000  0.5000  1
]