data_BaTiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.64
_cell_angle_alpha   109.06
_cell_angle_beta   109.06
_cell_angle_gamma   44.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCr2
_chemical_formula_sum   'Ba1 Ti1 Cr2'
_cell_volume   96.47
_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  0.19  0.0  0.11  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.37  0.0  0.82  1.0
  Cr  Cr2  1  0.02  0.0  0.39  1.0

data_BaTiCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.71
_cell_length_c   6.64
_cell_angle_alpha   109.06
_cell_angle_beta   90.0
_cell_angle_gamma   112.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCr2
_chemical_formula_sum   'Ba1 Ti1 Cr2'
_cell_volume   96.47
_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  0.0  0.81  0.89  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.63  0.18  1.0
  Cr  Cr3  1  0.0  0.98  0.61  1.0

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