data_TiAsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   144.89
_cell_angle_beta   132.54
_cell_angle_gamma   60.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsBr
_chemical_formula_sum   'Ti1 As1 Br1'
_cell_volume   54.91
_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  0.0  0.0  0.93  1.0
  As  As0  1  0.0  0.0  0.74  1.0
  Br  Br1  1  0.0  0.0  0.89  1.0

data_TiAsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.09
_cell_length_c   5.08
_cell_angle_alpha   113.73
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsBr
_chemical_formula_sum   'Ti1 As1 Br1'
_cell_volume   54.91
_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  Ti0  1  0.0  0.93  0.93  1.0
  As  As1  1  0.0  0.74  0.74  1.0
  Br  Br2  1  0.0  0.89  0.89  1.0

Ti As Br
Ti As Br 0 2 o o o 1 2 o o o 