data_Ca2HfAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   147.6
_cell_angle_beta   131.18
_cell_angle_gamma   59.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfAg
_chemical_formula_sum   'Ca2 Hf1 Ag1'
_cell_volume   106.47
_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  Ca1  1  0.8  0.0  0.39  1.0
  Ca  Ca2  1  0.0  0.66  0.19  1.0
  Hf  Hf3  1  0.0  0.0  0.58  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Ca2HfAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.32
_cell_length_c   6.43
_cell_angle_alpha   114.41
_cell_angle_beta   106.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfAg
_chemical_formula_sum   'Ca2 Hf1 Ag1'
_cell_volume   106.47
_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  0.39  0.59  1.0
  Ca  Ca1  1  0.34  0.53  0.53  1.0
  Hf  Hf2  1  0.0  0.58  0.58  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

Ca Ca Hf Ag