data_BaHf2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Co
_chemical_formula_sum   'Ba1 Hf2 Co1'
_cell_volume   97.09
_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  0.5  1.0
  Hf  Hf2  1  0.3  0.0  0.43  1.0
  Hf  Hf3  1  0.3  0.0  0.57  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0

data_BaHf2Co
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.28
_cell_length_b   9.0
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   BaHf2Co
_chemical_formula_sum   'Ba1 Hf2 Co1'
_cell_volume   97.1
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.0  1.0
  Hf  Hf1  2  0.0  0.07  0.3  1.0
  Co  Co2  1  0.0  0.5  0.0  1.0

Ba Hf Hf Co
Ba Hf Hf Co 0 1 o o o 0 2 o o o 1 2 o o o 3 3 o + o 3 3 + o o 