data_[Y4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2883]
_cell_length_b [6.4419]
_cell_length_c [13.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YBr3]
_chemical_formula_sum '[Y4 Br12]'
_cell_volume [540.3926]
_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
[
  Y  Y0  4  0.1745  0.0120  0.9151  1
  Br  Br1  4  0.1333  0.7420  0.0699  1
  Br  Br2  4  0.1747  0.1944  0.2598  1
  Br  Br3  4  0.4891  0.7199  0.4028  1
]