data_TmAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   60.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmAlNi
_chemical_formula_sum   'Tm4 Al4 Ni4'
_cell_volume   205.13
_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  0.68  0.0  0.04  1.0
  Tm  Tm1  1  0.69  0.0  0.11  1.0
  Tm  Tm2  1  0.73  0.0  0.11  1.0
  Tm  Tm3  1  0.74  0.0  0.04  1.0
  Al  Al4  1  0.2  0.0  0.08  1.0
  Al  Al5  1  0.22  0.0  0.08  1.0
  Al  Al6  1  0.0  0.31  0.35  1.0
  Al  Al7  1  0.0  0.69  0.35  1.0
  Ni  Ni8  1  0.0  0.0  0.6  1.0
  Ni  Ni9  1  0.21  0.69  0.79  1.0
  Ni  Ni10  1  0.21  0.31  0.79  1.0
  Ni  Ni11  1  0.21  0.0  0.53  1.0

data_TmAlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmAlNi
_chemical_formula_sum   'Tm4 Al4 Ni4'
_cell_volume   205.13
_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  0.0  0.89  0.27  1.0
  Tm  Tm1  1  0.0  0.89  0.31  1.0
  Tm  Tm2  1  0.0  0.96  0.26  1.0
  Tm  Tm3  1  0.0  0.96  0.32  1.0
  Al  Al4  1  0.0  0.92  0.78  1.0
  Al  Al5  1  0.0  0.92  0.8  1.0
  Al  Al6  1  0.31  0.65  0.0  1.0
  Al  Al7  1  0.69  0.65  -0.0  1.0
  Ni  Ni8  1  0.0  0.4  0.0  1.0
  Ni  Ni9  1  0.0  0.47  0.79  1.0
  Ni  Ni10  1  0.31  0.21  0.79  1.0
  Ni  Ni11  1  0.69  0.21  0.79  1.0

Tm Tm Tm Tm Al Al Al Al Ni Ni Ni Ni
Tm Tm Tm Tm Al Al Al Al Ni Ni Ni Ni 0 3 o o o 0 1 o o o 1 2 o o o 2 3 o o o 4 5 o o o 4 7 o - o 4 10 o o - 5 7 o - o 5 10 o o - 6 8 o o o 6 7 o o o 7 8 o + o 8 11 o o o 9 11 o + o 