data_BeSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   3.58
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   111.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSbBr2
_chemical_formula_sum   'Be1 Sb1 Br2'
_cell_volume   121.78
_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  0.29  0.0  0.64  1.0
  Sb  Sb3  1  0.34  0.79  0.51  1.0
  Br  Br1  1  0.7  0.79  0.43  1.0
  Br  Br2  1  0.75  0.0  0.12  1.0

data_BeSbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.25
_cell_length_c   6.95
_cell_angle_alpha   111.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSbBr2
_chemical_formula_sum   'Be1 Sb1 Br2'
_cell_volume   121.78
_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  0.71  0.36  1.0
  Sb  Sb1  1  0.21  0.66  0.49  1.0
  Br  Br2  1  0.0  0.25  0.88  1.0
  Br  Br3  1  0.21  0.3  0.57  1.0

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