data_Ca2HfW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   3.05
_cell_angle_alpha   98.38
_cell_angle_beta   98.38
_cell_angle_gamma   124.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfW
_chemical_formula_sum   'Ca2 Hf1 W1'
_cell_volume   94.8
_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  0.98  0.2  0.45  1.0
  Ca  Ca1  1  0.98  0.8  0.45  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.92  0.0  0.0  1.0

data_Ca2HfW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.67
_cell_length_c   6.32
_cell_angle_alpha   113.41
_cell_angle_beta   98.38
_cell_angle_gamma   102.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfW
_chemical_formula_sum   'Ca2 Hf1 W1'
_cell_volume   94.8
_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  0.25  0.8  0.78  1.0
  Ca  Ca1  1  0.65  0.2  0.18  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.92  1.0

Ca Ca Hf W