data_[Y12Te2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Te  2.1000  1.4000  1.2933
  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 [17.5847]
_cell_length_b [4.0123]
_cell_length_c [8.0983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6TeP2S3]
_chemical_formula_sum '[Y12 Te2 P4 S6]'
_cell_volume [556.9940]
_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  0.0060  0.0000  0.2800  1.0
  Y  Y1  4  0.1706  0.5000  0.5788  1.0
  Y  Y2  4  0.1778  0.5000  0.1033  1.0
  Te  Te3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1674  0.0000  0.3353  1.0
  S  S5  4  0.1619  0.0000  0.8347  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]