data_Y6NiBr10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   9.16
_cell_length_c   9.19
_cell_angle_alpha   108.38
_cell_angle_beta   97.03
_cell_angle_gamma   105.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6NiBr10
_chemical_formula_sum   'Y6 Ni1 Br10'
_cell_volume   549.37
_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  0.79  0.62  0.08  1.0
  Y  Y1  1  0.94  0.87  0.4  1.0
  Y  Y2  1  0.42  0.18  0.69  1.0
  Y  Y3  1  0.3  0.31  0.8  1.0
  Y  Y4  1  0.63  0.88  0.98  1.0
  Y  Y5  1  0.09  0.61  0.51  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Br  Br7  1  0.54  0.34  0.15  1.0
  Br  Br8  1  0.19  0.15  0.34  1.0
  Br  Br9  1  0.57  0.27  0.56  1.0
  Br  Br10  1  0.15  0.22  0.93  1.0
  Br  Br11  1  0.94  0.96  0.49  1.0
  Br  Br12  1  0.78  0.53  1.0  1.0
  Br  Br13  1  0.56  0.54  0.75  1.0
  Br  Br14  1  0.17  0.95  0.74  1.0
  Br  Br15  1  0.99  0.35  0.5  1.0
  Br  Br16  1  0.74  0.14  0.99  1.0

data_Y6NiBr10
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.34
_cell_length_b   9.16
_cell_length_c   9.19
_cell_angle_alpha   108.38
_cell_angle_beta   97.03
_cell_angle_gamma   105.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6NiBr10
_chemical_formula_sum   'Y6 Ni1 Br10'
_cell_volume   549.37
_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  0.09  0.61  0.51  1.0
  Y  Y1  1  0.3  0.31  0.8  1.0
  Y  Y2  1  0.42  0.18  0.69  1.0
  Y  Y3  1  0.63  0.88  0.98  1.0
  Y  Y4  1  0.79  0.62  0.08  1.0
  Y  Y5  1  0.94  0.87  0.4  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Br  Br7  1  0.15  0.22  0.93  1.0
  Br  Br8  1  0.17  0.95  0.74  1.0
  Br  Br9  1  0.19  0.15  0.34  1.0
  Br  Br10  1  0.54  0.34  0.15  1.0
  Br  Br11  1  0.56  0.54  0.75  1.0
  Br  Br12  1  0.57  0.27  0.56  1.0
  Br  Br13  1  0.74  0.14  0.99  1.0
  Br  Br14  1  0.78  0.53  1.0  1.0
  Br  Br15  1  0.94  0.96  0.49  1.0
  Br  Br16  1  0.99  0.35  0.5  1.0

Y Y Y Y Y Y Ni Br Br Br Br Br Br Br Br Br Br
Y Y Y Y Y Y Ni Br Br Br Br Br Br Br Br Br Br 0 12 o o - 0 7 o o o 0 13 o o - 1 11 o o o 1 8 + + o 1 14 + o o 2 3 o o o 2 9 o o o 2 8 o o o 2 13 o o o 2 14 o - o 3 10 o o o 3 7 o o + 3 13 o o o 3 14 o - o 4 6 + + + 4 16 o + o 4 13 o o o 5 15 - o o 5 14 o o o 6 16 - o - 6 14 o - - 6 10 o o - 6 8 o o o 7 10 o o - 7 16 o o - 7 12 o o - 8 11 - - o 8 15 - o o 8 9 o o o 9 13 o o o 10 14 o - o 11 14 + o o 12 13 o o o 