data_[Y4B4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6328]
_cell_length_b [7.4909]
_cell_length_c [11.0283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YBSe3]
_chemical_formula_sum '[Y4 B4 Se12]'
_cell_volume [453.8236]
_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  0.2942  0.1287  0.7527  1.0
  B  B1  4  0.3015  0.6501  0.9062  1.0
  Se  Se2  4  0.1057  0.0094  0.2394  1.0
  Se  Se3  4  0.2255  0.6879  0.0528  1.0
  Se  Se4  4  0.4333  0.1952  0.0672  1.0
]