data_[Na1Li2Mn1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [P1]
_cell_length_a [6.8000]
_cell_length_b [6.8162]
_cell_length_c [7.3298]
_cell_angle_alpha [66.7244]
_cell_angle_beta [63.1812]
_cell_angle_gamma [63.5592]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi2MnBr6]
_chemical_formula_sum '[Na1 Li2 Mn1 Br6]'
_cell_volume [263.3334]
_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
[
  Na  Na0  1  0.1890  0.1824  0.4443  1.0
  Li  Li1  1  0.0133  0.9984  0.0211  1.0
  Li  Li2  1  0.4877  0.4487  0.5519  1.0
  Mn  Mn3  1  0.6745  0.6717  0.9858  1.0
  Br  Br4  1  0.0436  0.7546  0.7637  1.0
  Br  Br5  1  0.2903  0.6185  0.2225  1.0
  Br  Br6  1  0.4037  0.0712  0.7564  1.0
  Br  Br7  1  0.6254  0.8751  0.2265  1.0
  Br  Br8  1  0.7427  0.4389  0.7631  1.0
  Br  Br9  1  0.8681  0.2790  0.2494  1.0
]