data_Li2TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   2.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   127.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCr
_chemical_formula_sum   'Li2 Ti1 Cr1'
_cell_volume   58.05
_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
  Li  Li1  1  0.21  0.56  0.23  1.0
  Li  Li2  1  0.21  0.44  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.42  0.0  0.0  1.0

data_Li2TiCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.45
_cell_length_b   4.84
_cell_length_c   5.46
_cell_angle_alpha   116.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCr
_chemical_formula_sum   'Li2 Ti1 Cr1'
_cell_volume   58.05
_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
  Li  Li0  1  0.23  0.44  0.66  1.0
  Li  Li1  1  0.23  0.56  0.77  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.0  0.42  1.0

Li Li Ti Cr
Li Li Ti Cr 0 1 o o o 0 2 o o o 0 3 o + o 1 2 o o o 1 3 o + o 2 2 o o + 2 3 o o o 3 3 o o + 