data_KTiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   7.39
_cell_angle_alpha   152.94
_cell_angle_beta   152.94
_cell_angle_gamma   38.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiBr
_chemical_formula_sum   'K1 Ti1 Br1'
_cell_volume   83.21
_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  0.0  0.0  0.76  1.0
  Ti  Ti2  1  0.0  0.0  0.79  1.0
  Br  Br0  1  0.0  0.0  0.39  1.0

data_KTiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   109.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTiBr
_chemical_formula_sum   'K2 Ti2 Br2'
_cell_volume   166.42
_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
  K  K0  2  0.26  0.5  0.76  1.0
  Ti  Ti1  2  0.29  0.5  0.79  1.0
  Br  Br2  2  0.39  0.0  0.39  1.0

K Ti Br
K Ti Br 0 1 o o o 0 2 o o o 1 2 o o o 2 2 + o + 2 2 o + + 