data_NaMgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   5.09
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgTi2
_chemical_formula_sum   'Na1 Mg1 Ti2'
_cell_volume   84.68
_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  0.0  0.0  0.0  1.0
  Mg  Mg0  1  0.0  0.0  0.92  1.0
  Ti  Ti2  1  0.43  0.54  0.57  1.0
  Ti  Ti3  1  0.43  0.54  0.27  1.0

data_NaMgTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.09
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgTi2
_chemical_formula_sum   'Na1 Mg1 Ti2'
_cell_volume   84.68
_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  0.0  0.92  1.0
  Ti  Ti2  1  0.43  0.54  0.27  1.0
  Ti  Ti3  1  0.43  0.54  0.57  1.0

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