data_LaTcIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.93
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTcIr2
_chemical_formula_sum   'La1 Tc1 Ir2'
_cell_volume   74.54
_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
  La  La2  1  0.42  0.97  0.27  1.0
  Tc  Tc3  1  0.0  0.0  0.5  1.0
  Ir  Ir0  1  0.42  0.97  0.56  1.0
  Ir  Ir1  1  0.0  0.0  0.37  1.0

data_LaTcIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.93
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTcIr2
_chemical_formula_sum   'La1 Tc1 Ir2'
_cell_volume   74.54
_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
  La  La0  1  0.42  0.97  0.27  1.0
  Tc  Tc1  1  0.0  0.0  0.5  1.0
  Ir  Ir2  1  0.0  0.0  0.37  1.0
  Ir  Ir3  1  0.42  0.97  0.56  1.0

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