data_Tc2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   131.13
_cell_angle_beta   131.13
_cell_angle_gamma   71.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiIr
_chemical_formula_sum   'Tc2 Ni1 Ir1'
_cell_volume   54.76
_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
  Tc  Tc2  1  0.91  0.0  0.87  1.0
  Tc  Tc3  1  0.0  0.0  0.75  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.91  0.87  1.0

data_Tc2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   4.62
_cell_angle_alpha   114.43
_cell_angle_beta   114.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiIr
_chemical_formula_sum   'Tc2 Ni1 Ir1'
_cell_volume   54.76
_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
  Tc  Tc0  1  0.75  0.75  0.75  1.0
  Tc  Tc1  1  0.87  0.96  0.96  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.96  0.87  0.96  1.0

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