data_TiAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.7
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   100.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Br
_chemical_formula_sum   'Ti1 As2 Br1'
_cell_volume   99.86
_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  0.04  0.0  0.51  1.0
  As  As0  1  0.76  0.85  0.64  1.0
  As  As1  1  0.8  0.0  0.74  1.0
  Br  Br2  1  0.54  0.85  0.83  1.0

data_TiAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.8
_cell_length_c   7.22
_cell_angle_alpha   100.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Br
_chemical_formula_sum   'Ti1 As2 Br1'
_cell_volume   99.86
_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  0.96  0.49  1.0
  As  As1  1  0.0  0.2  0.26  1.0
  As  As2  1  0.15  0.24  0.36  1.0
  Br  Br3  1  0.15  0.46  0.17  1.0

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