data_BaTiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCr
_chemical_formula_sum   'Ba1 Ti1 Cr1'
_cell_volume   64.34
_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
  Ba  Ba0  1  0.39  0.38  0.07  1.0
  Ti  Ti2  1  0.0  0.0  0.94  1.0
  Cr  Cr1  1  0.0  0.76  0.24  1.0

data_BaTiCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCr
_chemical_formula_sum   'Ba1 Ti1 Cr1'
_cell_volume   64.34
_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
  Ba  Ba0  1  0.07  0.39  0.38  1.0
  Ti  Ti1  1  0.94  0.0  0.0  1.0
  Cr  Cr2  1  0.24  0.0  0.76  1.0

Ba Ti Cr
Ba Ti Cr 0 1 o o - 1 2 o - + 