data_ZrTaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   6.76
_cell_angle_alpha   113.88
_cell_angle_beta   113.88
_cell_angle_gamma   35.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaCl2
_chemical_formula_sum   'Zr1 Ta1 Cl2'
_cell_volume   90.06
_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
  Zr  Zr3  1  0.96  0.0  0.88  1.0
  Ta  Ta2  1  0.57  0.0  0.47  1.0
  Cl  Cl0  1  0.94  0.0  0.49  1.0
  Cl  Cl1  1  0.24  0.0  0.46  1.0

data_ZrTaCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.02
_cell_length_c   6.59
_cell_angle_alpha   69.74
_cell_angle_beta   76.5
_cell_angle_gamma   72.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaCl2
_chemical_formula_sum   'Zr1 Ta1 Cl2'
_cell_volume   90.06
_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
  Zr  Zr0  1  0.0  0.08  0.88  1.0
  Ta  Ta1  1  0.0  0.09  0.47  1.0
  Cl  Cl2  1  0.0  0.45  0.49  1.0
  Cl  Cl3  1  0.0  0.78  0.46  1.0

Zr Ta Cl Cl