data_LaTi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Br
_chemical_formula_sum   'La1 Ti2 Br1'
_cell_volume   90.0
_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
  La  La1  1  0.0  0.0  0.39  1.0
  Ti  Ti2  1  0.6  0.6  0.96  1.0
  Ti  Ti3  1  0.6  0.6  0.83  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaTi2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTi2Br
_chemical_formula_sum   'La2 Ti4 Br2'
_cell_volume   180.0
_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
  La  La0  2  0.0  0.0  0.39  1.0
  Ti  Ti1  2  0.1  0.5  0.83  1.0
  Ti  Ti2  2  0.1  0.5  0.96  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

La Ti Ti Br
La Ti Ti Br 0 0 + o o 0 0 o + o 0 3 o o o 1 2 o o o 1 3 + + + 