data_TcW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcW3
_chemical_formula_sum   'Tc2 W6'
_cell_volume   128.23
_cell_formula_units_Z   2
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  0.77  0.6  0.61  1.0
  Tc  Tc1  1  0.0  0.2  0.2  1.0
  W  W2  1  0.0  0.61  0.61  1.0
  W  W3  1  0.77  0.2  0.2  1.0
  W  W4  1  0.38  0.0  0.61  1.0
  W  W5  1  0.39  0.8  0.2  1.0
  W  W6  1  0.62  0.0  0.61  1.0
  W  W7  1  0.16  0.8  0.2  1.0

data_TcW3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.81
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TcW3
_chemical_formula_sum   'Tc2 W6'
_cell_volume   128.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.2  0.39  0.2  1.0
  W  W1  2  0.2  0.23  0.6  1.0
  W  W2  2  0.2  0.61  0.21  1.0
  W  W3  2  0.2  0.99  0.6  1.0

Tc Tc W W W W W W
Tc Tc W W W W W W 0 2 + o o 1 3 - o o 4 6 o o o 5 7 o o o 