data_[Be5Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [9.6264]
_cell_length_b [9.6264]
_cell_length_c [18.2342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [BeBr2]
_chemical_formula_sum '[Be5 Br10]'
_cell_volume [1463.3468]
_cell_formula_units_Z [5]
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  3  0.0000  0.7428  0.5167  1
  Be  Be1  2  0.3333  0.6667  0.4626  1
  Br  Br2  6  0.2064  0.4184  0.4438  1
  Br  Br3  3  0.0000  0.6774  0.6211  1
  Br  Br4  1  0.0000  0.0000  0.4987  1
]