data_[Zr4Ru2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2415]
_cell_length_b [3.3933]
_cell_length_c [14.9363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Zr2RuCl]
_chemical_formula_sum '[Zr4 Ru2 Cl2]'
_cell_volume [164.2915]
_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  0.0644  1
  Zr  Zr1  2  0.0000  0.5000  0.7865  1
  Ru  Ru2  2  0.0000  0.5000  0.1985  1
  Cl  Cl3  2  0.0000  0.0000  0.4506  1
]