data_Ca3Hf4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Hf4
_chemical_formula_sum   'Ca3 Hf4'
_cell_volume   184.97
_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  0.88  0.0  0.21  1.0
  Ca  Ca1  1  0.56  0.5  0.21  1.0
  Ca  Ca2  1  0.44  0.5  0.21  1.0
  Hf  Hf3  1  0.0  0.0  0.14  1.0
  Hf  Hf4  1  0.0  0.0  0.28  1.0
  Hf  Hf5  1  0.0  0.33  0.0  1.0
  Hf  Hf6  1  0.88  0.67  0.0  1.0

data_Ca3Hf4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Hf4
_chemical_formula_sum   'Ca3 Hf4'
_cell_volume   184.97
_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  0.44  0.5  0.21  1.0
  Ca  Ca1  1  0.56  0.5  0.21  1.0
  Ca  Ca2  1  0.88  0.0  0.21  1.0
  Hf  Hf3  1  0.0  0.0  0.14  1.0
  Hf  Hf4  1  0.0  0.0  0.28  1.0
  Hf  Hf5  1  0.0  0.33  -0.0  1.0
  Hf  Hf6  1  0.88  0.67  -0.0  1.0

Ca Ca Ca Hf Hf Hf Hf