data_[Y12Sn4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2160]
_cell_length_b [14.0493]
_cell_length_c [7.0266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3SnSe6]
_chemical_formula_sum '[Y12 Sn4 Se24]'
_cell_volume [1107.2410]
_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  8  0.1861  0.0976  0.4807  1
  Y  Y1  4  0.0000  0.4059  0.3887  1
  Sn  Sn2  4  0.0000  0.2002  0.0123  1
  Se  Se3  8  0.1627  0.4663  0.6824  1
  Se  Se4  8  0.1778  0.2732  0.2227  1
  Se  Se5  4  0.0000  0.0276  0.1963  1
  Se  Se6  4  0.0000  0.2216  0.6165  1
]