data_[Ta1Be1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.2011]
_cell_length_b [4.4913]
_cell_length_c [5.4542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TaBeBr2]
_chemical_formula_sum '[Ta1 Be1 Br2]'
_cell_volume [78.1283]
_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
[
  Ta  Ta0  1  0.5000  0.5000  0.5000  1
  Be  Be1  1  0.0000  0.5000  0.0000  1
  Br  Br2  2  0.3023  0.0000  0.2497  1
]