data_[Ba1Be1Br1]
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 [Pm]
_cell_length_a [4.7867]
_cell_length_b [3.9175]
_cell_length_c [5.0955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaBeBr]
_chemical_formula_sum '[Ba1 Be1 Br1]'
_cell_volume [89.7174]
_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  0.0488  0.5000  0.9962  1
  Be  Be1  1  0.3931  0.0000  0.6696  1
  Br  Br2  1  0.6620  0.0000  0.3972  1
]