data_Ba2HfMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   128.68
_cell_angle_beta   128.68
_cell_angle_gamma   75.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfMg
_chemical_formula_sum   'Ba2 Hf1 Mg1'
_cell_volume   145.31
_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
  Ba  Ba0  1  0.71  0.0  0.47  1.0
  Ba  Ba1  1  0.0  0.71  0.47  1.0
  Hf  Hf2  1  0.0  0.0  0.95  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_Ba2HfMg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   127.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2HfMg
_chemical_formula_sum   'Ba4 Hf2 Mg2'
_cell_volume   290.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  4  0.38  0.15  0.24  1.0
  Hf  Hf1  2  0.05  0.0  0.05  1.0
  Mg  Mg2  2  0.0  0.0  0.0  1.0

Ba Ba Hf Mg
Ba Ba Hf Mg 0 1 + - o 0 3 + o + 0 2 + o o 1 3 o + + 1 2 o + o 2 3 o o + 