data_NaTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   117.35
_cell_angle_beta   117.35
_cell_angle_gamma   117.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTc3
_chemical_formula_sum   'Na1 Tc3'
_cell_volume   61.23
_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
  Tc  Tc1  1  0.74  0.7  0.87  1.0
  Tc  Tc2  1  0.26  0.7  0.87  1.0
  Tc  Tc3  1  0.0  0.6  0.87  1.0

data_NaTc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   117.35
_cell_angle_beta   99.47
_cell_angle_gamma   99.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTc3
_chemical_formula_sum   'Na1 Tc3'
_cell_volume   61.23
_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
  Tc  Tc1  1  0.87  0.12  0.17  1.0
  Tc  Tc2  1  0.87  0.61  0.17  1.0
  Tc  Tc3  1  0.87  0.87  0.26  1.0

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