data_ZrFeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.66
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   95.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeCl2
_chemical_formula_sum   'Zr1 Fe1 Cl2'
_cell_volume   85.27
_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  0.36  0.83  0.39  1.0
  Fe  Fe2  1  0.07  0.0  0.85  1.0
  Cl  Cl0  1  0.69  0.0  0.02  1.0
  Cl  Cl1  1  0.17  0.83  0.37  1.0

data_ZrFeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.66
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   95.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeCl2
_chemical_formula_sum   'Zr1 Fe1 Cl2'
_cell_volume   85.27
_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  0.36  0.83  0.39  1.0
  Fe  Fe1  1  0.07  0.0  0.85  1.0
  Cl  Cl2  1  0.17  0.83  0.37  1.0
  Cl  Cl3  1  0.69  0.0  0.02  1.0

Zr Fe Cl Cl