data_BeGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   147.31
_cell_angle_beta   120.81
_cell_angle_gamma   69.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2Br
_chemical_formula_sum   'Be1 Ga2 Br1'
_cell_volume   82.06
_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  0.6  1.0
  Ga  Ga2  1  0.0  0.0  0.09  1.0
  Ga  Ga3  1  0.0  0.79  0.86  1.0
  Br  Br1  1  0.59  0.0  0.01  1.0

data_BeGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.57
_cell_length_c   5.64
_cell_angle_alpha   119.6
_cell_angle_beta   106.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2Br
_chemical_formula_sum   'Be1 Ga2 Br1'
_cell_volume   82.06
_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  0.6  0.6  1.0
  Ga  Ga1  1  0.0  0.09  0.09  1.0
  Ga  Ga2  1  0.21  0.08  0.08  1.0
  Br  Br3  1  0.0  0.01  0.42  1.0

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