data_[Li2Se2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4614]
_cell_length_b [8.7280]
_cell_length_c [10.0821]
_cell_angle_alpha [68.8729]
_cell_angle_beta [77.3224]
_cell_angle_gamma [81.2256]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiSeBr3]
_chemical_formula_sum '[Li2 Se2 Br6]'
_cell_volume [356.1058]
_cell_formula_units_Z [2]
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  1  0.1387  0.6333  0.2030  1
  Li  Li1  1  0.5662  0.9168  0.1850  1
  Se  Se2  1  0.3587  0.7731  0.5743  1
  Se  Se3  1  0.5401  0.5614  0.7958  1
  Br  Br4  1  0.1174  0.9425  0.0640  1
  Br  Br5  1  0.2181  0.8884  0.7685  1
  Br  Br6  1  0.2496  0.4264  0.0516  1
  Br  Br7  1  0.4804  0.0458  0.3821  1
  Br  Br8  1  0.5724  0.6071  0.3453  1
  Br  Br9  1  0.7681  0.3271  0.7382  1
]