data_[Mn18Cr3H9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cr  1.6600  1.4000  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [4.9917]
_cell_length_b [4.9917]
_cell_length_c [12.5539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn6CrH3]
_chemical_formula_sum '[Mn18 Cr3 H9]'
_cell_volume [270.9012]
_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
[
  Mn  Mn0  9  0.0181  0.3449  0.9098  1
  Mn  Mn1  9  0.1111  0.7770  0.4185  1
  Cr  Cr2  3  0.0000  0.0000  0.0834  1
  H  H3  3  0.0000  0.0000  0.3292  1
  H  H4  3  0.0000  0.0000  0.6595  1
  H  H5  3  0.0000  0.0000  0.9431  1
]