data_[Mn4H8F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.9940]
_cell_length_b [7.2089]
_cell_length_c [5.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnH2F3]
_chemical_formula_sum '[Mn4 H8 F12]'
_cell_volume [199.5325]
_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  0.0000  0.1589  0.7153  1
  H  H1  8  0.2298  0.4388  0.2405  1
  F  F2  4  0.0000  0.0763  0.0418  1
  F  F3  4  0.0000  0.2602  0.4272  1
  F  F4  4  0.0000  0.3860  0.8516  1
]