data_Na2TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   4.37
_cell_angle_alpha   108.27
_cell_angle_beta   108.27
_cell_angle_gamma   27.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiMo
_chemical_formula_sum   'Na2 Ti1 Mo1'
_cell_volume   78.3
_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  0.02  0.0  0.08  1.0
  Na  Na2  1  0.91  0.0  0.06  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.46  0.0  0.07  1.0

data_Na2TiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.37
_cell_length_c   6.36
_cell_angle_alpha   108.27
_cell_angle_beta   103.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiMo
_chemical_formula_sum   'Na2 Ti1 Mo1'
_cell_volume   78.3
_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  0.06  0.91  1.0
  Na  Na1  1  0.0  0.08  0.02  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.07  0.46  1.0

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