data_TcW2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86
_cell_length_b   8.86
_cell_length_c   8.86
_cell_angle_alpha   18.68
_cell_angle_beta   18.68
_cell_angle_gamma   18.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcW2Cl
_chemical_formula_sum   'Tc1 W2 Cl1'
_cell_volume   62.42
_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  0.06  1.0
  W  W2  1  0.0  0.0  0.54  1.0
  W  W3  1  0.0  0.0  0.58  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TcW2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   2.88
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   100.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcW2Cl
_chemical_formula_sum   'Tc2 W4 Cl2'
_cell_volume   124.85
_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  0.94  1.0
  W  W1  2  -0.0  0.0  0.42  1.0
  W  W2  2  -0.0  0.0  0.46  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Tc W W Cl
Tc W W Cl 0 3 o o o 1 2 o o o 