data_NaMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6Mo
_chemical_formula_sum   'Na1 Mg6 Mo1'
_cell_volume   171.66
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.14  0.0  1.0
  Mg  Mg2  1  0.14  0.0  0.0  1.0
  Mg  Mg3  1  0.59  0.69  0.17  1.0
  Mg  Mg4  1  0.69  0.59  0.17  1.0
  Mg  Mg5  1  0.59  0.59  0.17  1.0
  Mg  Mg6  1  0.69  0.69  0.17  1.0
  Mo  Mo7  1  0.14  0.14  0.0  1.0

data_NaMg6Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaMg6Mo
_chemical_formula_sum   'Na2 Mg12 Mo2'
_cell_volume   343.31
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.07  0.07  -0.0  1.0
  Mg  Mg2  4  0.14  0.45  0.17  1.0
  Mg  Mg3  2  0.09  0.5  0.17  1.0
  Mg  Mg4  2  0.19  0.5  0.17  1.0
  Mo  Mo5  2  0.14  0.0  -0.0  1.0

Na Mg Mg Mg Mg Mg Mg Mo
Na Mg Mg Mg Mg Mg Mg Mo 0 2 o o o 0 1 o o o 1 7 o o o 2 7 o o o 3 5 o o o 3 6 o o o 4 5 o o o 4 6 o o o 