data_BaCaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   7.6
_cell_angle_alpha   94.88
_cell_angle_beta   94.88
_cell_angle_gamma   35.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaHf2
_chemical_formula_sum   'Ba1 Ca1 Hf2'
_cell_volume   131.49
_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  0.87  0.0  0.99  1.0
  Ca  Ca1  1  0.53  0.0  0.53  1.0
  Hf  Hf2  1  0.62  0.0  0.15  1.0
  Hf  Hf3  1  0.14  0.0  0.26  1.0

data_BaCaHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.44
_cell_length_c   7.6
_cell_angle_alpha   94.88
_cell_angle_beta   90.0
_cell_angle_gamma   107.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaHf2
_chemical_formula_sum   'Ba1 Ca1 Hf2'
_cell_volume   131.49
_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  0.13  0.01  1.0
  Ca  Ca1  1  0.0  0.47  0.47  1.0
  Hf  Hf2  1  0.0  0.38  0.85  1.0
  Hf  Hf3  1  0.0  0.86  0.74  1.0

Ba Ca Hf Hf
Ba Ca Hf Hf 0 2 o o + 0 3 + o + 1 3 o o o 1 1 + - o 1 2 o o o 2 3 + o o 2 3 o o o 