data_TaWCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   6.06
_cell_angle_alpha   116.85
_cell_angle_beta   116.85
_cell_angle_gamma   30.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaWCl2
_chemical_formula_sum   'Ta1 W1 Cl2'
_cell_volume   84.67
_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
  Ta  Ta2  1  0.76  0.0  0.25  1.0
  W  W3  1  0.61  0.0  0.51  1.0
  Cl  Cl0  1  0.8  0.0  0.88  1.0
  Cl  Cl1  1  0.72  0.0  0.77  1.0

data_TaWCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.59
_cell_length_c   6.06
_cell_angle_alpha   116.85
_cell_angle_beta   90.0
_cell_angle_gamma   105.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaWCl2
_chemical_formula_sum   'Ta1 W1 Cl2'
_cell_volume   84.67
_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
  Ta  Ta0  1  0.0  0.24  0.75  1.0
  W  W1  1  0.0  0.39  0.49  1.0
  Cl  Cl2  1  0.0  0.2  0.12  1.0
  Cl  Cl3  1  0.0  0.28  0.23  1.0

Ta W Cl Cl
Ta W Cl Cl 0 1 o o o 0 2 o o - 1 3 o o o 2 3 o o o 