data_Na2TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   2.87
_cell_angle_alpha   99.49
_cell_angle_beta   99.49
_cell_angle_gamma   133.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiCr
_chemical_formula_sum   'Na2 Ti1 Cr1'
_cell_volume   73.42
_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
  Na  Na1  1  0.63  0.13  0.3  1.0
  Na  Na2  1  0.63  0.87  0.3  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.46  0.0  0.0  1.0

data_Na2TiCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.54
_cell_length_c   6.24
_cell_angle_alpha   108.83
_cell_angle_beta   99.49
_cell_angle_gamma   100.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiCr
_chemical_formula_sum   'Na2 Ti1 Cr1'
_cell_volume   73.42
_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
  Na  Na0  1  0.17  0.87  0.5  1.0
  Na  Na1  1  0.44  0.13  0.76  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.0  0.46  1.0

Na Na Ti Cr
Na Na Ti Cr 0 3 o o o 0 1 o - o 1 3 o + o 1 2 + + + 1 2 + + o 