data_TcIrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcIrW2
_chemical_formula_sum   'Tc1 Ir1 W2'
_cell_volume   61.51
_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  0.0  0.97  1.0
  W  W2  1  0.39  0.39  0.99  1.0
  W  W3  1  0.39  0.39  0.94  1.0

data_TcIrW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcIrW2
_chemical_formula_sum   'Tc2 Ir2 W4'
_cell_volume   123.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.97  1.0
  W  W2  2  0.39  0.0  0.94  1.0
  W  W3  2  0.39  0.0  0.99  1.0

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