data_Na2CaTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.05
_cell_length_b   12.05
_cell_length_c   12.05
_cell_angle_alpha   14.66
_cell_angle_beta   14.66
_cell_angle_gamma   14.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaTc
_chemical_formula_sum   'Na2 Ca1 Tc1'
_cell_volume   97.59
_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  0.0  0.0  0.52  1.0
  Na  Na2  1  0.0  0.0  0.23  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.87  1.0

data_Na2CaTc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.08
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   98.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2CaTc
_chemical_formula_sum   'Na4 Ca2 Tc2'
_cell_volume   195.17
_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
  Na  Na0  2  -0.0  0.0  0.48  1.0
  Na  Na1  2  0.0  0.0  0.77  1.0
  Ca  Ca2  2  0.0  0.0  0.0  1.0
  Tc  Tc3  2  0.0  0.0  0.13  1.0

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