data_[Be4Cd4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.8377]
_cell_length_b [8.0902]
_cell_length_c [6.5714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BeCdSe2]
_chemical_formula_sum '[Be4 Cd4 Se8]'
_cell_volume [363.5191]
_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  4  0.0707  0.8742  0.0004  1.0
  Cd  Cd1  4  0.0892  0.3775  0.9986  1.0
  Se  Se2  4  0.0526  0.9027  0.6573  1.0
  Se  Se3  4  0.1108  0.3472  0.5935  1.0
]