data_Ba2NaTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   10.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NaTc
_chemical_formula_sum   'Ba2 Na1 Tc1'
_cell_volume   150.74
_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
  Ba  Ba0  1  0.88  0.88  0.31  1.0
  Ba  Ba1  1  0.88  0.88  0.33  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.32  1.0

data_Ba2NaTc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   10.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2NaTc
_chemical_formula_sum   'Ba4 Na2 Tc2'
_cell_volume   301.47
_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
  Ba  Ba0  2  0.38  0.5  0.31  1.0
  Ba  Ba1  2  0.38  0.5  0.33  1.0
  Na  Na2  2  0.0  0.0  0.0  1.0
  Tc  Tc3  2  0.0  0.0  0.32  1.0

Ba Ba Na Tc
Ba Ba Na Tc 0 1 o o o 0 2 + + o 0 3 + + o 1 2 + + o 1 3 + + o 2 2 + o o 2 2 o + o 2 3 o o o 