data_[Be4Ga4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.6212]
_cell_length_b [3.5608]
_cell_length_c [6.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeGaSe]
_chemical_formula_sum '[Be4 Ga4 Se4]'
_cell_volume [248.3588]
_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  0.0823  0.0000  0.6450  1
  Be  Be1  2  0.4200  0.0000  0.4137  1
  Ga  Ga2  2  0.2362  0.0000  0.4748  1
  Ga  Ga3  2  0.2701  0.5000  0.8096  1
  Se  Se4  2  0.0367  0.5000  0.7979  1
  Se  Se5  2  0.4692  0.5000  0.2599  1
]