data_[Y12C6Se2S4]
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 [16.8165]
_cell_length_b [3.7441]
_cell_length_c [7.7579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6C3SeS2]
_chemical_formula_sum '[Y12 C6 Se2 S4]'
_cell_volume [469.0906]
_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  0.0093  0.0000  0.7231  1
  Y  Y1  4  0.1590  0.5000  0.6043  1
  Y  Y2  4  0.1773  0.5000  0.0628  1
  C  C3  4  0.1674  0.0000  0.8318  1
  Se  Se4  2  0.0000  0.5000  0.0000  1
  C  C5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.1667  0.0000  0.3333  1
]