data_BeGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   149.17
_cell_angle_beta   134.59
_cell_angle_gamma   55.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2Br
_chemical_formula_sum   'Be1 Ga2 Br1'
_cell_volume   76.76
_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  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.58  0.0  0.04  1.0
  Ga  Ga3  1  0.0  0.3  0.23  1.0
  Br  Br1  1  0.0  0.0  0.27  1.0

data_BeGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.6
_cell_length_c   5.96
_cell_angle_alpha   112.7
_cell_angle_beta   105.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2Br
_chemical_formula_sum   'Be1 Ga2 Br1'
_cell_volume   76.76
_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  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.54  0.96  0.54  1.0
  Ga  Ga2  1  0.77  0.08  0.08  1.0
  Br  Br3  1  0.73  0.73  0.73  1.0

Be Ga Ga Br
Be Ga Ga Br 0 2 o o o 0 3 o o o 1 3 + o o 