data_Na2MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   10.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgTi
_chemical_formula_sum   'Na2 Mg1 Ti1'
_cell_volume   98.1
_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  Na1  1  0.55  0.55  0.94  1.0
  Na  Na2  1  0.0  0.0  0.77  1.0
  Mg  Mg0  1  0.0  0.0  0.32  1.0
  Ti  Ti3  1  0.55  0.55  0.38  1.0

data_Na2MgTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   10.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2MgTi
_chemical_formula_sum   'Na4 Mg2 Ti2'
_cell_volume   196.2
_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  0.77  1.0
  Na  Na1  2  0.05  0.5  0.94  1.0
  Mg  Mg2  2  0.0  0.0  0.32  1.0
  Ti  Ti3  2  0.05  0.5  0.38  1.0

Na Na Mg Ti
Na Na Mg Ti 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 