data_BaHfMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   6.17
_cell_angle_alpha   99.63
_cell_angle_beta   99.63
_cell_angle_gamma   31.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfMg2
_chemical_formula_sum   'Ba1 Hf1 Mg2'
_cell_volume   112.45
_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  0.19  0.0  0.01  1.0
  Hf  Hf1  1  0.13  0.0  0.33  1.0
  Mg  Mg2  1  0.01  0.0  0.07  1.0
  Mg  Mg3  1  0.16  0.0  0.69  1.0

data_BaHfMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.93
_cell_length_c   6.17
_cell_angle_alpha   99.63
_cell_angle_beta   90.0
_cell_angle_gamma   105.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfMg2
_chemical_formula_sum   'Ba1 Hf1 Mg2'
_cell_volume   112.45
_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  0.0  0.81  0.99  1.0
  Hf  Hf1  1  0.0  0.87  0.67  1.0
  Mg  Mg2  1  0.0  0.84  0.31  1.0
  Mg  Mg3  1  0.0  0.99  0.93  1.0

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