data_TcIrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   132.82
_cell_angle_beta   132.82
_cell_angle_gamma   68.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcIrW2
_chemical_formula_sum   'Tc1 Ir1 W2'
_cell_volume   61.68
_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  Tc1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.96  0.01  1.0
  W  W2  1  0.96  0.0  0.01  1.0
  W  W3  1  0.0  0.0  0.03  1.0

data_TcIrW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   4.89
_cell_angle_alpha   113.59
_cell_angle_beta   113.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcIrW2
_chemical_formula_sum   'Tc1 Ir1 W2'
_cell_volume   61.68
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.06  0.01  0.06  1.0
  W  W2  1  0.01  0.06  0.06  1.0
  W  W3  1  0.03  0.03  0.03  1.0

Tc Ir W W
Tc Ir W W 0 3 o o o 1 3 o + o 2 3 + o o 