data_[Cr1Ru2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.8015]
_cell_length_b [2.8015]
_cell_length_c [7.2795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CrRu2Cl]
_chemical_formula_sum '[Cr1 Ru2 Cl1]'
_cell_volume [57.1309]
_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
[
  Cr  Cr0  1  0.5000  0.5000  0.7406  1
  Ru  Ru1  1  0.0000  0.0000  0.9968  1
  Ru  Ru2  1  0.5000  0.5000  0.2318  1
  Cl  Cl3  1  0.0000  0.0000  0.5309  1
]