data_BaHfCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   151.46
_cell_angle_beta   151.46
_cell_angle_gamma   40.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfCr
_chemical_formula_sum   'Ba1 Hf1 Cr1'
_cell_volume   77.4
_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  0.86  1.0
  Hf  Hf2  1  0.0  0.0  0.37  1.0
  Cr  Cr1  1  0.0  0.0  0.93  1.0

data_BaHfCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   110.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHfCr
_chemical_formula_sum   'Ba2 Hf2 Cr2'
_cell_volume   154.81
_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  0.14  1.0
  Hf  Hf1  2  0.0  0.0  0.63  1.0
  Cr  Cr2  2  0.0  0.0  0.07  1.0

Ba Hf Cr
Ba Hf Cr 0 2 o o o 0 1 o o + 0 1 o o o 1 2 o + o 1 2 + o o 1 2 o o - 1 2 o o o 1 1 + o + 1 1 o + + 