data_TmNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   11.39
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmNiB4
_chemical_formula_sum   'Tm4 Ni4 B16'
_cell_volume   227.14
_cell_formula_units_Z   4
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
  Tm  Tm0  1  0.69  0.98  0.7  1.0
  Tm  Tm1  1  0.19  0.41  0.7  1.0
  Tm  Tm2  1  0.75  0.71  0.7  1.0
  Tm  Tm3  1  0.13  0.68  0.7  1.0
  Ni  Ni4  1  0.73  0.01  0.7  1.0
  Ni  Ni5  1  0.15  0.39  0.7  1.0
  Ni  Ni6  1  0.79  0.69  0.7  1.0
  Ni  Ni7  1  0.09  0.7  0.7  1.0
  B  B8  1  0.62  0.11  0.0  1.0
  B  B9  1  0.26  0.29  0.0  1.0
  B  B10  1  0.68  0.59  0.0  1.0
  B  B11  1  0.2  0.8  0.0  1.0
  B  B12  1  0.07  0.37  0.0  1.0
  B  B13  1  0.81  0.02  0.0  1.0
  B  B14  1  0.13  0.32  0.0  1.0
  B  B15  1  0.75  0.07  0.0  1.0
  B  B16  1  0.21  0.15  0.0  1.0
  B  B17  1  0.67  0.24  0.0  1.0
  B  B18  1  0.27  0.54  0.0  1.0
  B  B19  1  0.61  0.85  0.0  1.0
  B  B20  1  0.75  0.51  0.0  1.0
  B  B21  1  0.13  0.88  0.0  1.0
  B  B22  1  0.81  0.19  0.0  1.0
  B  B23  1  0.07  0.21  0.0  1.0

data_TmNiB4
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.88
_cell_length_b   3.39
_cell_length_c   11.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TmNiB4
_chemical_formula_sum   'Tm4 Ni4 B16'
_cell_volume   227.14
_cell_formula_units_Z   4
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
  Tm  Tm0  2  0.25  0.3  0.79  1.0
  Tm  Tm1  2  0.31  0.3  0.52  1.0
  Ni  Ni2  2  0.29  0.3  0.81  1.0
  Ni  Ni3  2  0.35  0.3  0.49  1.0
  B  B4  2  0.17  0.0  0.65  1.0
  B  B5  2  0.18  0.0  0.91  1.0
  B  B6  2  0.23  0.0  0.04  1.0
  B  B7  2  0.24  0.0  0.39  1.0
  B  B8  2  0.31  0.0  0.87  1.0
  B  B9  2  0.31  0.0  0.31  1.0
  B  B10  2  0.37  0.0  0.82  1.0
  B  B11  2  0.37  0.0  0.99  1.0

Tm Tm Tm Tm Ni Ni Ni Ni B B B B B B B B B B B B B B B B
Tm Tm Tm Tm Ni Ni Ni Ni B B B B B B B B B B B B B B B B 0 4 o + o 0 19 o o + 1 5 o o o 1 18 o o + 2 6 o o o 2 19 o o + 3 7 o o o 3 18 o o + 4 19 o - + 5 18 o o + 6 19 o o + 7 18 o o + 8 15 o o o 9 14 o o o 10 20 o o o 10 18 o o o 11 21 o o o 11 19 o o o 12 14 o o o 12 18 o o o 13 15 o o o 13 19 o - o 16 23 o o o 17 22 o o o 