data_BaCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07
_cell_length_b   7.35
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr3
_chemical_formula_sum   'Ba4 Cr12'
_cell_volume   380.31
_cell_formula_units_Z   4
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  0.27  0.84  0.44  1.0
  Ba  Ba1  1  0.76  0.52  0.65  1.0
  Ba  Ba2  1  0.3  0.84  0.76  1.0
  Ba  Ba3  1  0.8  0.52  0.97  1.0
  Cr  Cr4  1  0.11  0.84  0.5  1.0
  Cr  Cr5  1  0.99  0.52  0.29  1.0
  Cr  Cr6  1  0.08  0.84  0.12  1.0
  Cr  Cr7  1  0.96  0.52  0.91  1.0
  Cr  Cr8  1  0.78  0.92  0.59  1.0
  Cr  Cr9  1  0.25  0.44  0.79  1.0
  Cr  Cr10  1  0.82  0.11  0.62  1.0
  Cr  Cr11  1  0.28  0.24  0.82  1.0
  Cr  Cr12  1  0.28  0.44  0.82  1.0
  Cr  Cr13  1  0.82  0.92  0.62  1.0
  Cr  Cr14  1  0.25  0.24  0.79  1.0
  Cr  Cr15  1  0.78  0.11  0.59  1.0

data_BaCr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.41
_cell_length_b   7.35
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaCr3
_chemical_formula_sum   'Ba4 Cr12'
_cell_volume   380.31
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.06  0.16  0.77  1.0
  Ba  Ba1  2  0.26  0.84  0.26  1.0
  Cr  Cr2  2  0.09  0.76  0.72  1.0
  Cr  Cr3  2  0.09  0.56  0.72  1.0
  Cr  Cr4  2  0.12  0.56  0.75  1.0
  Cr  Cr5  2  0.12  0.76  0.75  1.0
  Cr  Cr6  2  0.21  0.84  0.42  1.0
  Cr  Cr7  2  0.41  0.16  0.54  1.0

Ba Ba Ba Ba Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr
Ba Ba Ba Ba Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr 0 4 o o o 0 2 o o o 0 6 o o o 1 7 o o o 1 3 o o o 1 5 o o o 2 4 o o o 2 6 o o + 3 7 o o o 3 5 o o + 4 5 - o o 4 6 o o o 5 7 o o - 5 6 + o o 6 7 - o - 8 13 o o o 9 12 o o o 10 15 o o o 11 14 o o o 