data_YHfP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   31.14
_cell_angle_beta   31.14
_cell_angle_gamma   31.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHfP2
_chemical_formula_sum   'Y1 Hf1 P2'
_cell_volume   81.77
_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
  Y  Y3  1  0.0  0.0  0.08  1.0
  Hf  Hf0  1  0.0  0.0  0.6  1.0
  P  P1  1  0.0  0.0  0.47  1.0
  P  P2  1  0.0  0.0  0.84  1.0

data_YHfP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.52
_cell_length_b   3.76
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   108.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YHfP2
_chemical_formula_sum   'Y2 Hf2 P4'
_cell_volume   163.55
_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
  Y  Y0  2  0.0  0.0  0.92  1.0
  Hf  Hf1  2  0.0  0.0  0.4  1.0
  P  P2  2  0.0  0.0  0.16  1.0
  P  P3  2  0.0  0.0  0.53  1.0

Y Hf P P
Y Hf P P 0 3 o o - 1 2 o o o 1 3 o o o 