data_KTi2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   8.4
_cell_angle_alpha   91.71
_cell_angle_beta   91.71
_cell_angle_gamma   42.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Cr
_chemical_formula_sum   'K1 Ti2 Cr1'
_cell_volume   93.15
_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  0.0  1.0
  Ti  Ti2  1  0.62  0.0  0.36  1.0
  Ti  Ti3  1  0.63  0.0  0.03  1.0
  Cr  Cr0  1  0.63  0.0  0.2  1.0

data_KTi2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.04
_cell_length_c   8.4
_cell_angle_alpha   91.71
_cell_angle_beta   90.0
_cell_angle_gamma   111.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Cr
_chemical_formula_sum   'K1 Ti2 Cr1'
_cell_volume   93.15
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.37  0.97  1.0
  Ti  Ti2  1  0.0  0.38  0.64  1.0
  Cr  Cr3  1  0.0  0.37  0.8  1.0

K Ti Ti Cr
K Ti Ti Cr 0 2 - o o 1 3 o o o 2 3 o o o 