data_BaHfTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   7.55
_cell_angle_alpha   155.3
_cell_angle_beta   151.56
_cell_angle_gamma   38.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfTa
_chemical_formula_sum   'Ba1 Hf1 Ta1'
_cell_volume   85.44
_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  0.16  1.0
  Hf  Hf1  1  0.0  0.0  0.01  1.0
  Ta  Ta2  1  0.0  0.0  0.38  1.0

data_BaHfTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.71
_cell_length_c   7.55
_cell_angle_alpha   104.22
_cell_angle_beta   102.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfTa
_chemical_formula_sum   'Ba1 Hf1 Ta1'
_cell_volume   85.44
_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  0.16  0.16  1.0
  Hf  Hf1  1  0.0  0.01  0.01  1.0
  Ta  Ta2  1  0.0  0.38  0.38  1.0

Ba Hf Ta
Ba Hf Ta 0 1 o o o 0 2 o o o 