data_[Be6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [18.4845]
_cell_length_b [3.6054]
_cell_length_c [18.4845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BeSe]
_chemical_formula_sum '[Be6 Se6]'
_cell_volume [1066.8454]
_cell_formula_units_Z [6]
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
[
  Be  Be0  1  0.3286  0.5000  0.3848  1
  Be  Be1  1  0.3790  0.0000  0.5547  1
  Be  Be2  1  0.4489  0.0000  0.3336  1
  Be  Be3  1  0.5489  0.5000  0.6681  1
  Be  Be4  1  0.6249  0.5000  0.4480  1
  Be  Be5  1  0.6696  0.0000  0.6109  1
  Se  Se6  1  0.3135  0.5000  0.4922  1
  Se  Se7  1  0.3272  0.0000  0.3203  1
  Se  Se8  1  0.4889  0.0000  0.6753  1
  Se  Se9  1  0.5110  0.5000  0.3307  1
  Se  Se10  1  0.6668  0.5000  0.6729  1
  Se  Se11  1  0.6926  0.0000  0.5084  1
]