data_Tm4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   7.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4Ni
_chemical_formula_sum   'Tm8 Ni2'
_cell_volume   285.95
_cell_formula_units_Z   2
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  0.05  0.05  0.05  1.0
  Tm  Tm1  1  0.41  0.41  0.05  1.0
  Tm  Tm2  1  0.41  0.05  0.41  1.0
  Tm  Tm3  1  0.67  0.67  0.02  1.0
  Tm  Tm4  1  0.02  0.02  0.02  1.0
  Tm  Tm5  1  0.05  0.41  0.41  1.0
  Tm  Tm6  1  0.67  0.02  0.67  1.0
  Tm  Tm7  1  0.02  0.67  0.67  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0
  Ni  Ni9  1  0.61  0.61  0.61  1.0

data_Tm4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   18.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tm4Ni
_chemical_formula_sum   'Tm24 Ni6'
_cell_volume   857.84
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.1  0.55  0.88  1.0
  Tm  Tm1  9  0.22  0.43  0.38  1.0
  Tm  Tm2  3  0.0  0.0  0.95  1.0
  Tm  Tm3  3  0.0  0.0  0.98  1.0
  Ni  Ni4  3  0.0  0.0  0.0  1.0
  Ni  Ni5  3  0.0  0.0  0.39  1.0

Tm Tm Tm Tm Tm Tm Tm Tm Ni Ni
Tm Tm Tm Tm Tm Tm Tm Tm Ni Ni 0 4 o o o 1 2 o o o 1 5 o o o 1 9 o o - 2 5 o o o 2 9 o - o 3 7 + o - 3 6 o + - 4 8 o o o 5 9 - o o 6 7 + - o 