data_[Mn2H2Br1O2F1]
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
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4418]
_cell_length_b [3.4418]
_cell_length_c [9.7469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mn2H2BrO2F]
_chemical_formula_sum '[Mn2 H2 Br1 O2 F1]'
_cell_volume [99.9918]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4731  1
  Mn  Mn1  1  0.3333  0.6667  0.0276  1
  H  H2  1  0.6667  0.3333  0.2142  1
  H  H3  1  0.6667  0.3333  0.6590  1
  Br  Br4  1  0.0000  0.0000  0.8394  1
  O  O5  1  0.6667  0.3333  0.1141  1
  O  O6  1  0.6667  0.3333  0.5585  1
  F  F7  1  0.3333  0.6667  0.3548  1
]