data_Ta2NbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   138.1
_cell_angle_beta   138.1
_cell_angle_gamma   60.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbCl
_chemical_formula_sum   'Ta2 Nb1 Cl1'
_cell_volume   71.07
_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  0.0  0.0  0.69  1.0
  Ta  Ta3  1  0.0  0.95  0.35  1.0
  Nb  Nb1  1  0.95  0.0  0.35  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ta2NbCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.44
_cell_angle_alpha   110.95
_cell_angle_beta   110.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbCl
_chemical_formula_sum   'Ta2 Nb1 Cl1'
_cell_volume   71.07
_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  0.4  0.35  0.4  1.0
  Ta  Ta1  1  0.69  0.69  0.69  1.0
  Nb  Nb2  1  0.35  0.4  0.4  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ta Ta Nb Cl