data_[Be4H4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.2963]
_cell_length_b [3.6329]
_cell_length_c [9.5935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeHSe]
_chemical_formula_sum '[Be4 H4 Se4]'
_cell_volume [216.3805]
_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
[
  Be  Be0  2  0.1729  0.5000  0.5707  1
  Be  Be1  2  0.3811  0.0000  0.7342  1
  H  H2  2  0.0731  0.5000  0.1304  1
  H  H3  2  0.4951  0.0000  0.1819  1
  Se  Se4  2  0.2345  0.5000  0.8140  1
  Se  Se5  2  0.3195  0.0000  0.4909  1
]