data_Y2NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbBr
_chemical_formula_sum   'Y2 Nb1 Br1'
_cell_volume   100.25
_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  0.93  0.04  0.66  1.0
  Y  Y3  1  0.93  0.96  0.66  1.0
  Nb  Nb1  1  0.86  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Y2NbBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.32
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Y2NbBr
_chemical_formula_sum   'Y2 Nb1 Br1'
_cell_volume   100.27
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.66  0.04  0.93  1.0
  Nb  Nb1  1  0.0  0.0  0.86  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

Y Y Nb Br
Y Y Nb Br 0 1 o - o 2 3 + o o 