data_BeSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   7.51
_cell_angle_alpha   101.67
_cell_angle_beta   101.67
_cell_angle_gamma   60.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSb2Br
_chemical_formula_sum   'Be1 Sb2 Br1'
_cell_volume   97.87
_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
  Sb  Sb2  1  0.43  0.0  0.24  1.0
  Sb  Sb3  1  0.63  0.0  0.06  1.0
  Br  Br1  1  0.53  0.0  0.65  1.0

data_BeSb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   7.51
_cell_angle_alpha   78.33
_cell_angle_beta   78.33
_cell_angle_gamma   60.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSb2Br
_chemical_formula_sum   'Be1 Sb2 Br1'
_cell_volume   97.87
_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
  Sb  Sb1  1  0.37  0.0  0.06  1.0
  Sb  Sb2  1  0.57  0.0  0.24  1.0
  Br  Br3  1  0.47  0.0  0.65  1.0

Be Sb Sb Br