data_[Cr6H3Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  H  2.2000  0.2500  0.0000
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.6664]
_cell_length_b [2.6664]
_cell_length_c [19.2597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cr2HRu]
_chemical_formula_sum '[Cr6 H3 Ru3]'
_cell_volume [118.5836]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7252  1.0
  Cr  Cr1  3  0.0000  0.0000  0.9424  1.0
  H  H2  3  0.0000  0.0000  0.3316  1.0
  Ru  Ru3  3  0.0000  0.0000  0.5008  1.0
]