data_[Be1V1Au2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  V  1.6300  1.3500  0.7775
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4179]
_cell_length_b [4.4179]
_cell_length_c [5.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BeVAu2Br]
_chemical_formula_sum '[Be1 V1 Au2 Br1]'
_cell_volume [99.0791]
_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  0.0000  0.0000  0.0000  1
  V  V1  1  0.5000  0.5000  0.5000  1
  Au  Au2  2  0.0000  0.5000  0.0000  1
  Br  Br3  1  0.0000  0.0000  0.5000  1
]