data_[Y12As6Se2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  As  2.1800  1.1500  0.6600
  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 [17.7036]
_cell_length_b [4.0679]
_cell_length_c [8.1109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6As3SeS2]
_chemical_formula_sum '[Y12 As6 Se2 S4]'
_cell_volume [568.8644]
_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  0.0011  0.0000  0.2583  1.0
  Y  Y1  4  0.1675  0.5000  0.5827  1.0
  Y  Y2  4  0.1702  0.5000  0.0857  1.0
  As  As3  4  0.1653  0.0000  0.8325  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  2  0.0000  0.5000  0.0000  1.0
  S  S6  4  0.1672  0.0000  0.3335  1.0
]