data_NaTcNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.54
_cell_length_b   3.69
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTcNi2
_chemical_formula_sum   'Na1 Tc1 Ni2'
_cell_volume   62.3
_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  0.12  1.0
  Tc  Tc3  1  0.27  0.85  0.77  1.0
  Ni  Ni1  1  0.27  0.85  0.42  1.0
  Ni  Ni2  1  0.0  0.0  0.66  1.0

data_NaTcNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   3.69
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTcNi2
_chemical_formula_sum   'Na1 Tc1 Ni2'
_cell_volume   62.3
_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  0.12  1.0
  Tc  Tc1  1  0.27  0.85  0.77  1.0
  Ni  Ni2  1  0.0  0.0  0.66  1.0
  Ni  Ni3  1  0.27  0.85  0.42  1.0

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