data_Ba2HfCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   5.37
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfCr
_chemical_formula_sum   'Ba2 Hf1 Cr1'
_cell_volume   117.25
_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  0.07  0.69  0.75  1.0
  Ba  Ba1  1  0.05  0.69  0.48  1.0
  Hf  Hf3  1  0.31  0.0  0.12  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

data_Ba2HfCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.37
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfCr
_chemical_formula_sum   'Ba2 Hf1 Cr1'
_cell_volume   117.25
_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  0.05  0.69  0.48  1.0
  Ba  Ba1  1  0.07  0.69  0.75  1.0
  Hf  Hf2  1  0.31  0.0  0.12  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Ba Ba Hf Cr