data_[Zr4Fe2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4127]
_cell_length_b [3.1212]
_cell_length_c [10.1846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Zr2FeCl]
_chemical_formula_sum '[Zr4 Fe2 Cl2]'
_cell_volume [140.2703]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.9927  1
  Zr  Zr1  2  0.5000  0.0000  0.2574  1
  Fe  Fe2  2  0.0000  0.0000  0.7355  1
  Cl  Cl3  2  0.5000  0.0000  0.5144  1
]