data_NaTi2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   129.38
_cell_angle_beta   129.38
_cell_angle_gamma   74.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Zn
_chemical_formula_sum   'Na1 Ti2 Zn1'
_cell_volume   74.63
_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
  Ti  Ti1  1  0.16  0.0  0.01  1.0
  Ti  Ti2  1  0.0  0.0  0.02  1.0
  Zn  Zn3  1  0.0  0.16  0.01  1.0

data_NaTi2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   127.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTi2Zn
_chemical_formula_sum   'Na2 Ti4 Zn2'
_cell_volume   149.25
_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
  Ti  Ti1  2  0.49  0.5  0.98  1.0
  Ti  Ti2  2  0.5  0.5  0.15  1.0
  Zn  Zn3  2  0.15  0.0  0.15  1.0

Na Ti Ti Zn