data_[Lu2I4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.7800]
_cell_length_b [5.7025]
_cell_length_c [7.2969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LuI2Br]
_chemical_formula_sum '[Lu2 I4 Br2]'
_cell_volume [823.0548]
_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
[
  Lu  Lu0  2  0.5000  0.0000  0.4411  1
  I  I1  4  0.3792  0.0000  0.2387  1
  Br  Br2  2  0.5000  0.0000  0.8221  1
]