data_[Y12Be4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.4634]
_cell_length_b [14.2028]
_cell_length_c [6.2863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3BeSe6]
_chemical_formula_sum '[Y12 Be4 Se24]'
_cell_volume [1023.4843]
_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  0.1717  0.1076  0.0229  1.0
  Y  Y1  4  0.0000  0.3744  0.1005  1.0
  Be  Be2  4  0.0000  0.1977  0.4626  1.0
  Se  Se3  8  0.1592  0.4858  0.8031  1.0
  Se  Se4  8  0.1627  0.2598  0.3216  1.0
  Se  Se5  4  0.0000  0.0475  0.3440  1.0
  Se  Se6  4  0.0000  0.2176  0.8125  1.0
]