data_[Zr4H4Rh12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.0976]
_cell_length_b [5.0976]
_cell_length_c [10.8447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ZrHRh3]
_chemical_formula_sum '[Zr4 H4 Rh12]'
_cell_volume [281.8032]
_cell_formula_units_Z [4]
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  4  0.0000  0.5000  0.0667  1
  H  H1  2  0.0000  0.0000  0.0000  1
  H  H2  2  0.0000  0.5000  0.2500  1
  Rh  Rh3  8  0.0000  0.2482  0.8473  1
  Rh  Rh4  4  0.0000  0.0000  0.3711  1
]