data_YNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.23
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   105.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNb2Br
_chemical_formula_sum   'Y1 Nb2 Br1'
_cell_volume   89.18
_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  Y3  1  0.33  0.12  0.42  1.0
  Nb  Nb1  1  0.84  0.12  0.47  1.0
  Nb  Nb2  1  0.1  0.0  0.23  1.0
  Br  Br0  1  0.06  0.0  0.03  1.0

data_YNb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.23
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   105.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNb2Br
_chemical_formula_sum   'Y1 Nb2 Br1'
_cell_volume   89.18
_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  0.33  0.12  0.42  1.0
  Nb  Nb1  1  0.1  0.0  0.23  1.0
  Nb  Nb2  1  0.84  0.12  0.47  1.0
  Br  Br3  1  0.06  0.0  0.03  1.0

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