data_[Li4Be4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [20.2648]
_cell_length_b [5.8456]
_cell_length_c [5.9572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Li2Be2Se3]
_chemical_formula_sum '[Li4 Be4 Se6]'
_cell_volume [705.6796]
_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
[
  Li  Li0  4  0.0758  0.7246  0.7223  1
  Be  Be1  4  0.0802  0.1989  0.6597  1
  Se  Se2  4  0.1299  0.0581  0.9491  1
  Se  Se3  2  0.0000  0.0000  0.4897  1
]