data_Y3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Br2
_chemical_formula_sum   'Y3 Br2'
_cell_volume   135.52
_cell_formula_units_Z   1
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  Y2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.55  0.47  0.99  1.0
  Y  Y4  1  0.0  0.94  0.03  1.0
  Br  Br0  1  0.55  0.47  0.98  1.0
  Br  Br1  1  0.0  0.94  0.04  1.0

data_Y3Br2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Br2
_chemical_formula_sum   'Y3 Br2'
_cell_volume   135.52
_cell_formula_units_Z   1
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  1  -0.0  0.94  0.03  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.55  0.47  0.99  1.0
  Br  Br3  1  -0.0  0.94  0.04  1.0
  Br  Br4  1  0.55  0.47  0.98  1.0

Y Y Y Br Br