data_BaAlCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   35.48
_cell_angle_beta   35.48
_cell_angle_gamma   35.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCr2
_chemical_formula_sum   'Ba1 Al1 Cr2'
_cell_volume   93.89
_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  Ba1  1  0.0  0.0  0.96  1.0
  Al  Al0  1  0.0  0.0  0.52  1.0
  Cr  Cr2  1  0.0  0.0  0.26  1.0
  Cr  Cr3  1  0.0  0.0  1.0  1.0

data_BaAlCr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.16
_cell_length_b   4.13
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   110.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaAlCr2
_chemical_formula_sum   'Ba2 Al2 Cr4'
_cell_volume   187.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  -0.0  0.0  0.04  1.0
  Al  Al1  2  -0.0  0.0  0.48  1.0
  Cr  Cr2  2  -0.0  0.0  0.0  1.0
  Cr  Cr3  2  -0.0  0.0  0.74  1.0

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