data_BaAl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.29
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Cr
_chemical_formula_sum   'Ba1 Al2 Cr1'
_cell_volume   83.41
_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  Ba2  1  0.0  0.0  0.02  1.0
  Al  Al0  1  0.57  0.65  0.3  1.0
  Al  Al1  1  0.57  0.65  0.74  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

data_BaAl2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.29
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Cr
_chemical_formula_sum   'Ba1 Al2 Cr1'
_cell_volume   83.41
_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  0.0  0.02  1.0
  Al  Al1  1  0.57  0.65  0.3  1.0
  Al  Al2  1  0.57  0.65  0.74  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Ba Al Al Cr
Ba Al Al Cr 0 3 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 2 o o - 0 2 o - - 0 2 - o - 0 2 - - - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o o + 2 3 o + + 2 3 + o + 2 3 + + + 2 2 + o o 2 2 o + o 