data_[Y6Ga6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1268]
_cell_length_b [4.1268]
_cell_length_c [35.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [YGaBr]
_chemical_formula_sum '[Y6 Ga6 Br6]'
_cell_volume [519.3489]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.2282  1.0
  Y  Y1  3  0.0000  0.0000  0.7681  1.0
  Ga  Ga2  3  0.0000  0.0000  0.1471  1.0
  Ga  Ga3  3  0.0000  0.0000  0.5072  1.0
  Br  Br4  3  0.0000  0.0000  0.3836  1.0
  Br  Br5  3  0.0000  0.0000  0.9440  1.0
]