data_[Be2Ge2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.5023]
_cell_length_b [7.1992]
_cell_length_c [18.1382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeGeSe3]
_chemical_formula_sum '[Be2 Ge2 Se6]'
_cell_volume [718.4893]
_cell_formula_units_Z [2]
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  0.3538  0.5000  0.5074  1
  Ge  Ge1  2  0.4192  0.0000  0.5255  1
  Se  Se2  4  0.3524  0.2524  0.4313  1
  Se  Se3  2  0.0789  0.0000  0.6044  1
]