data_TaW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaW3
_chemical_formula_sum   'Ta2 W6'
_cell_volume   132.42
_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
  Ta  Ta0  1  0.21  0.87  0.13  1.0
  Ta  Ta1  1  0.21  0.13  0.4  1.0
  W  W2  1  0.59  0.86  0.4  1.0
  W  W3  1  0.21  0.6  0.4  1.0
  W  W4  1  0.59  0.14  0.13  1.0
  W  W5  1  0.83  0.86  0.4  1.0
  W  W6  1  0.21  0.4  0.13  1.0
  W  W7  1  0.83  0.14  0.13  1.0

data_TaW3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.54
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   109.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaW3
_chemical_formula_sum   'Ta2 W6'
_cell_volume   132.42
_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
  Ta  Ta0  2  0.13  0.0  0.13  1.0
  W  W1  2  0.13  0.0  0.6  1.0
  W  W2  2  0.13  0.38  0.86  1.0
  W  W3  2  0.13  0.62  0.86  1.0

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