data_ZrTaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaCl2
_chemical_formula_sum   'Zr1 Ta1 Cl2'
_cell_volume   86.53
_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  0.0  0.0  0.35  1.0
  Ta  Ta2  1  0.97  0.0  0.66  1.0
  Cl  Cl0  1  0.97  0.0  0.57  1.0
  Cl  Cl1  1  0.0  0.0  0.38  1.0

data_ZrTaCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaCl2
_chemical_formula_sum   'Zr1 Ta1 Cl2'
_cell_volume   86.53
_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  0.0  0.35  1.0
  Ta  Ta1  1  0.97  0.0  0.66  1.0
  Cl  Cl2  1  0.0  0.0  0.38  1.0
  Cl  Cl3  1  0.97  0.0  0.57  1.0

Zr Ta Cl Cl
Zr Ta Cl Cl 0 3 o o o 1 2 o o o 