data_[Be4Zn4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7602]
_cell_length_b [3.8446]
_cell_length_c [6.7257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeZnSe2]
_chemical_formula_sum '[Be4 Zn4 Se8]'
_cell_volume [325.3815]
_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  0.0360  0.5000  0.7144  1.0
  Be  Be1  2  0.2921  0.5000  0.4784  1.0
  Zn  Zn2  2  0.0433  0.0000  0.2297  1.0
  Zn  Zn3  2  0.2867  0.0000  0.9648  1.0
  Se  Se4  2  0.2150  0.5000  0.7572  1.0
  Se  Se5  2  0.2395  0.0000  0.3069  1.0
  Se  Se6  2  0.4717  0.5000  0.5510  1.0
  Se  Se7  2  0.4824  0.0000  0.0146  1.0
]