data_[Li4Sc4Be4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7235]
_cell_length_b [12.8559]
_cell_length_c [10.3021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiScBeSe3]
_chemical_formula_sum '[Li4 Sc4 Be4 Se12]'
_cell_volume [493.1458]
_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
[
  Li  Li0  4  0.0000  0.2234  0.2500  1
  Sc  Sc1  4  0.0000  0.0000  0.0000  1
  Be  Be2  4  0.0000  0.4755  0.7500  1
  Se  Se3  8  0.0000  0.3659  0.5805  1
  Se  Se4  4  0.0000  0.0822  0.7500  1
]