data_[Y4Se4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [11.8977]
_cell_length_b [4.6097]
_cell_length_c [7.9445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YSeS]
_chemical_formula_sum '[Y4 Se4 S4]'
_cell_volume [400.3320]
_cell_formula_units_Z [4]
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  0.1961  0.0000  0.7868  1
  Se  Se1  4  0.0585  0.0000  0.3992  1
  S  S2  4  0.1866  0.0000  0.1184  1
]