data_Hf2ScP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   8.59
_cell_angle_alpha   23.24
_cell_angle_beta   23.24
_cell_angle_gamma   23.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScP
_chemical_formula_sum   'Hf2 Sc1 P1'
_cell_volume   86.62
_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
  Hf  Hf0  1  0.0  0.0  0.79  1.0
  Hf  Hf1  1  0.0  0.0  0.28  1.0
  Sc  Sc3  1  0.0  0.0  0.53  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Hf2ScP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   3.46
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   103.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ScP
_chemical_formula_sum   'Hf4 Sc2 P2'
_cell_volume   173.25
_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
  Hf  Hf0  2  -0.0  0.0  0.72  1.0
  Hf  Hf1  2  -0.0  0.0  0.21  1.0
  Sc  Sc2  2  -0.0  0.0  0.47  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Hf Hf Sc P
Hf Hf Sc P 0 2 o o o 0 3 o o + 1 3 o o o 1 2 o o o 