data_[Mn12Re4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Re  1.9000  1.3500  0.7125
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.3768]
_cell_length_b [5.1996]
_cell_length_c [6.1589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.6714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3ReH]
_chemical_formula_sum '[Mn12 Re4 H4]'
_cell_volume [197.2376]
_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
[
  Mn  Mn0  4  0.3392  0.2540  0.7775  1.0
  Mn  Mn1  4  0.4202  0.2502  0.4386  1.0
  Mn  Mn2  2  0.0892  0.0000  0.2688  1.0
  Mn  Mn3  2  0.1632  0.0000  0.9454  1.0
  Re  Re4  2  0.0799  0.5000  0.2784  1.0
  Re  Re5  2  0.1874  0.5000  0.9484  1.0
  H  H6  2  0.1244  0.0000  0.6124  1.0
  H  H7  2  0.3737  0.0000  0.5942  1.0
]