data_[Y12C4Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8299]
_cell_length_b [3.8032]
_cell_length_c [7.8604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6C2SeS3]
_chemical_formula_sum '[Y12 C4 Se2 S6]'
_cell_volume [489.5379]
_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  0.0183  0.0000  0.2711  1
  Y  Y1  4  0.1737  0.5000  0.1245  1
  Y  Y2  4  0.1759  0.5000  0.5647  1
  C  C3  4  0.1690  0.0000  0.3363  1
  Se  Se4  2  0.0000  0.5000  0.0000  1
  S  S5  4  0.1613  0.0000  0.8354  1
  S  S6  2  0.0000  0.5000  0.5000  1
]