data_[Y12Br4O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1044]
_cell_length_b [11.8178]
_cell_length_c [11.7188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y3BrO4]
_chemical_formula_sum '[Y12 Br4 O16]'
_cell_volume [568.4179]
_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  8  0.0000  0.3143  0.1031  1.0
  Y  Y1  4  0.0000  0.3813  0.7500  1.0
  Br  Br2  4  0.0000  0.0000  0.0000  1.0
  O  O3  8  0.0000  0.2698  0.5895  1.0
  O  O4  4  0.0000  0.1910  0.2500  1.0
  O  O5  4  0.0000  0.4339  0.2500  1.0
]