data_Ca2HfP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   40.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfP
_chemical_formula_sum   'Ca2 Hf1 P1'
_cell_volume   109.74
_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
  Ca  Ca0  1  0.04  0.0  0.24  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.04  0.0  0.79  1.0
  P  P3  1  0.0  0.0  0.3  1.0

data_Ca2HfP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.43
_cell_length_c   6.45
_cell_angle_alpha   110.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfP
_chemical_formula_sum   'Ca2 Hf1 P1'
_cell_volume   109.74
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.96  0.24  0.24  1.0
  Hf  Hf2  1  0.96  0.79  0.79  1.0
  P  P3  1  0.0  0.3  0.3  1.0

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