data_NaTiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   2.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiMo2
_chemical_formula_sum   'Na1 Ti1 Mo2'
_cell_volume   68.43
_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  Na2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.76  0.0  0.0  1.0
  Mo  Mo0  1  0.38  0.59  0.29  1.0
  Mo  Mo1  1  0.38  0.41  0.29  1.0

data_NaTiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   5.51
_cell_length_c   5.55
_cell_angle_alpha   119.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiMo2
_chemical_formula_sum   'Na1 Ti1 Mo2'
_cell_volume   68.43
_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  0.0  0.0  0.76  1.0
  Mo  Mo2  1  0.29  0.41  0.79  1.0
  Mo  Mo3  1  0.29  0.59  0.97  1.0

Na Ti Mo Mo