data_NaTiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiTc2
_chemical_formula_sum   'Na1 Ti1 Tc2'
_cell_volume   66.6
_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  Ti3  1  0.0  0.0  0.75  1.0
  Tc  Tc1  1  0.53  0.0  0.69  1.0
  Tc  Tc2  1  0.53  0.0  0.82  1.0

data_NaTiTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiTc2
_chemical_formula_sum   'Na1 Ti1 Tc2'
_cell_volume   66.6
_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  0.75  1.0
  Tc  Tc2  1  0.53  0.0  0.69  1.0
  Tc  Tc3  1  0.53  0.0  0.82  1.0

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