data_KTi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.6
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   99.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Br
_chemical_formula_sum   'K1 Ti2 Br1'
_cell_volume   105.12
_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
  K  K1  1  0.67  0.0  0.08  1.0
  Ti  Ti2  1  0.42  0.8  0.84  1.0
  Ti  Ti3  1  0.48  0.0  0.27  1.0
  Br  Br0  1  0.82  0.8  0.28  1.0

data_KTi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.75
_cell_length_c   7.88
_cell_angle_alpha   99.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Br
_chemical_formula_sum   'K1 Ti2 Br1'
_cell_volume   105.12
_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
  K  K0  1  0.0  0.33  0.92  1.0
  Ti  Ti1  1  0.0  0.52  0.73  1.0
  Ti  Ti2  1  0.2  0.58  0.16  1.0
  Br  Br3  1  0.2  0.18  0.72  1.0

K Ti Ti Br