data_BaCr2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   150.09
_cell_angle_beta   121.41
_cell_angle_gamma   67.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Ga
_chemical_formula_sum   'Ba1 Cr2 Ga1'
_cell_volume   87.04
_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  0.89  0.56  1.0
  Cr  Cr1  1  0.0  0.0  0.71  1.0
  Cr  Cr2  1  0.53  0.0  0.17  1.0
  Ga  Ga3  1  0.0  0.0  0.42  1.0

data_BaCr2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.79
_cell_length_c   5.91
_cell_angle_alpha   119.29
_cell_angle_beta   104.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Ga
_chemical_formula_sum   'Ba1 Cr2 Ga1'
_cell_volume   87.04
_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  0.44  0.33  0.33  1.0
  Cr  Cr1  1  0.29  0.29  0.29  1.0
  Cr  Cr2  1  0.36  0.83  0.36  1.0
  Ga  Ga3  1  0.58  0.58  0.58  1.0

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