data_NaTc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.04
_cell_angle_alpha   100.44
_cell_angle_beta   100.44
_cell_angle_gamma   31.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTc2Ir
_chemical_formula_sum   'Na1 Tc2 Ir1'
_cell_volume   63.23
_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  Na1  1  0.94  0.0  0.29  1.0
  Tc  Tc2  1  0.41  0.0  0.77  1.0
  Tc  Tc3  1  0.59  0.0  0.74  1.0
  Ir  Ir0  1  0.46  0.0  0.56  1.0

data_NaTc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.94
_cell_length_c   5.04
_cell_angle_alpha   100.44
_cell_angle_beta   90.0
_cell_angle_gamma   105.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTc2Ir
_chemical_formula_sum   'Na1 Tc2 Ir1'
_cell_volume   63.23
_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  0.06  0.71  1.0
  Tc  Tc1  1  0.0  0.41  0.26  1.0
  Tc  Tc2  1  0.0  0.59  0.23  1.0
  Ir  Ir3  1  0.0  0.54  0.44  1.0

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