data_Ca2HfW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   5.53
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   103.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfW
_chemical_formula_sum   'Ca2 Hf1 W1'
_cell_volume   94.02
_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  0.79  0.77  0.16  1.0
  Ca  Ca1  1  0.93  0.77  0.44  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.86  0.0  0.8  1.0

data_Ca2HfW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.53
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   103.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfW
_chemical_formula_sum   'Ca2 Hf1 W1'
_cell_volume   94.02
_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  0.79  0.77  0.16  1.0
  Ca  Ca1  1  0.93  0.77  0.44  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.86  0.0  0.8  1.0

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