data_[Ba1Be2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2083]
_cell_length_b [4.2083]
_cell_length_c [6.9337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaBe2Br]
_chemical_formula_sum '[Ba1 Be2 Br1]'
_cell_volume [106.3403]
_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
[
  Ba  Ba0  1  0.6667  0.3333  0.7975  1
  Be  Be1  1  0.0000  0.0000  0.1044  1
  Be  Be2  1  0.3333  0.6667  0.1295  1
  Br  Br3  1  0.3333  0.6667  0.4686  1
]