data_ZrFeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.38
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   94.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeCl2
_chemical_formula_sum   'Zr1 Fe1 Cl2'
_cell_volume   75.56
_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  0.46  0.0  0.62  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.76  0.19  0.32  1.0
  Cl  Cl1  1  0.16  0.19  0.93  1.0

data_ZrFeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.38
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   94.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeCl2
_chemical_formula_sum   'Zr1 Fe1 Cl2'
_cell_volume   75.56
_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  0.46  0.0  0.62  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.16  0.19  0.93  1.0
  Cl  Cl3  1  0.76  0.19  0.32  1.0

Zr Fe Cl Cl