data_TiBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeBr2
_chemical_formula_sum   'Ti1 Be1 Br2'
_cell_volume   88.49
_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
  Ti  Ti3  1  0.71  0.0  0.01  1.0
  Be  Be0  1  0.0  0.0  0.24  1.0
  Br  Br1  1  0.71  0.0  0.87  1.0
  Br  Br2  1  0.0  0.0  0.95  1.0

data_TiBeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.42
_cell_length_b   5.93
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeBr2
_chemical_formula_sum   'Ti2 Be2 Br4'
_cell_volume   176.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.21  0.5  0.01  1.0
  Be  Be1  2  0.0  0.0  0.24  1.0
  Br  Br2  2  0.0  0.0  0.95  1.0
  Br  Br3  2  0.21  0.5  0.87  1.0

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