data_CaHf2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   5.69
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   95.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Mg
_chemical_formula_sum   'Ca1 Hf2 Mg1'
_cell_volume   99.48
_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  0.3  0.0  0.8  1.0
  Hf  Hf1  1  0.31  0.85  0.29  1.0
  Hf  Hf2  1  0.29  0.85  0.32  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_CaHf2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.63
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Mg
_chemical_formula_sum   'Ca1 Hf2 Mg1'
_cell_volume   99.48
_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  0.7  0.2  0.0  1.0
  Hf  Hf1  1  0.69  0.71  0.15  1.0
  Hf  Hf2  1  0.71  0.68  0.15  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

Ca Hf Hf Mg
Ca Hf Hf Mg 0 3 o o + 1 2 o o o 