data_BaHfP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfP2
_chemical_formula_sum   'Ba1 Hf1 P2'
_cell_volume   110.24
_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  0.06  1.0
  Hf  Hf1  1  0.95  0.95  0.81  1.0
  P  P2  1  0.0  0.0  0.43  1.0
  P  P3  1  0.95  0.95  0.89  1.0

data_BaHfP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHfP2
_chemical_formula_sum   'Ba2 Hf2 P4'
_cell_volume   220.48
_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  0.06  1.0
  Hf  Hf1  2  0.45  0.5  0.81  1.0
  P  P2  2  0.0  0.0  0.43  1.0
  P  P3  2  0.45  0.5  0.89  1.0

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