data_Ca2HfW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   124.18
_cell_angle_beta   124.18
_cell_angle_gamma   82.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfW
_chemical_formula_sum   'Ca2 Hf1 W1'
_cell_volume   93.89
_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  0.45  0.0  0.96  1.0
  Hf  Hf2  1  0.0  0.0  0.92  1.0
  W  W3  1  0.0  0.45  0.96  1.0

data_Ca2HfW
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   5.23
_cell_angle_alpha   117.91
_cell_angle_beta   117.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfW
_chemical_formula_sum   'Ca2 Hf1 W1'
_cell_volume   93.89
_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  0.04  0.0  0.49  1.0
  Hf  Hf2  1  0.08  0.0  0.08  1.0
  W  W3  1  0.49  0.45  0.49  1.0

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