data_NaMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   10.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2
_chemical_formula_sum   'Na4 Mg8'
_cell_volume   334.21
_cell_formula_units_Z   4
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
  Na  Na8  1  0.0  0.56  0.61  1.0
  Na  Na9  1  0.0  0.56  0.46  1.0
  Na  Na10  1  0.09  0.78  0.67  1.0
  Na  Na11  1  0.09  0.78  0.52  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.06  1.0
  Mg  Mg2  1  0.0  0.79  0.6  1.0
  Mg  Mg3  1  0.46  0.45  0.6  1.0
  Mg  Mg4  1  0.55  0.89  0.53  1.0
  Mg  Mg5  1  0.54  0.45  0.6  1.0
  Mg  Mg6  1  0.63  0.89  0.53  1.0
  Mg  Mg7  1  0.09  0.56  0.53  1.0

data_NaMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   10.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2
_chemical_formula_sum   'Na4 Mg8'
_cell_volume   334.21
_cell_formula_units_Z   4
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
  Na  Na0  1  0.0  0.56  0.46  1.0
  Na  Na1  1  0.0  0.56  0.61  1.0
  Na  Na2  1  0.09  0.78  0.52  1.0
  Na  Na3  1  0.09  0.78  0.67  1.0
  Mg  Mg4  1  0.0  0.0  0.0  1.0
  Mg  Mg5  1  0.0  0.0  0.06  1.0
  Mg  Mg6  1  0.0  0.79  0.6  1.0
  Mg  Mg7  1  0.09  0.56  0.53  1.0
  Mg  Mg8  1  0.46  0.45  0.6  1.0
  Mg  Mg9  1  0.54  0.45  0.6  1.0
  Mg  Mg10  1  0.55  0.89  0.53  1.0
  Mg  Mg11  1  0.63  0.89  0.53  1.0

Na Na Na Na Mg Mg Mg Mg Mg Mg Mg Mg