data_Ti2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeBr
_chemical_formula_sum   'Ti2 Te1 Br1'
_cell_volume   76.35
_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  Ti2  1  0.38  0.0  0.69  1.0
  Ti  Ti3  1  0.0  0.38  0.69  1.0
  Te  Te1  1  0.38  0.38  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ti2TeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2TeBr
_chemical_formula_sum   'Ti4 Te2 Br2'
_cell_volume   152.71
_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  4  0.19  0.19  0.69  1.0
  Te  Te1  2  0.38  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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