data_[Lu4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4497]
_cell_length_b [3.7246]
_cell_length_c [10.7533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LuBr]
_chemical_formula_sum '[Lu4 Br4]'
_cell_volume [252.3957]
_cell_formula_units_Z [4]
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  4  0.2117  0.0000  0.6272  1.0
  Br  Br1  4  0.1099  0.5000  0.8089  1.0
]