data_[Y12In2Si4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  In  1.7800  1.5500  0.9400
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3768]
_cell_length_b [4.1404]
_cell_length_c [8.4170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6InSi2Se3]
_chemical_formula_sum '[Y12 In2 Si4 Se6]'
_cell_volume [613.4872]
_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  0.0003  0.0000  0.2647  1.0
  Y  Y1  4  0.1718  0.5000  0.0911  1.0
  Y  Y2  4  0.1720  0.5000  0.5677  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  Si  Si4  4  0.1637  0.0000  0.3240  1.0
  Se  Se5  4  0.1665  0.0000  0.8270  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]