data_[Be1Se1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6062]
_cell_length_b [3.6062]
_cell_length_c [8.2225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BeSeBr2]
_chemical_formula_sum '[Be1 Se1 Br2]'
_cell_volume [106.9320]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5766  1
  Se  Se1  1  0.0000  0.0000  0.6521  1
  Br  Br2  1  0.0000  0.0000  0.9395  1
  Br  Br3  1  0.5000  0.5000  0.3318  1
]