data_[Li8Mn8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3806]
_cell_length_b [12.3021]
_cell_length_c [7.0217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMnBr3]
_chemical_formula_sum '[Li8 Mn8 Br24]'
_cell_volume [1129.1335]
_cell_formula_units_Z [8]
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
[
  Li  Li0  4  0.0000  0.1040  0.7500  1.0
  Li  Li1  4  0.0000  0.2439  0.2500  1.0
  Mn  Mn2  8  0.1952  0.4081  0.7946  1.0
  Br  Br3  8  0.1131  0.0849  0.1234  1.0
  Br  Br4  8  0.1192  0.2464  0.6091  1.0
  Br  Br5  8  0.1304  0.4179  0.1116  1.0
]