data_Zr9TiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15
_cell_length_b   8.15
_cell_length_c   8.15
_cell_angle_alpha   44.97
_cell_angle_beta   44.97
_cell_angle_gamma   44.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9TiNi2
_chemical_formula_sum   'Zr9 Ti1 Ni2'
_cell_volume   246.31
_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
  Zr  Zr3  1  0.44  0.1  0.31  1.0
  Zr  Zr4  1  0.0  0.8  0.31  1.0
  Zr  Zr5  1  0.56  0.1  0.31  1.0
  Zr  Zr6  1  0.63  0.06  0.15  1.0
  Zr  Zr7  1  0.37  0.06  0.15  1.0
  Zr  Zr8  1  0.0  0.88  0.15  1.0
  Zr  Zr9  1  0.37  0.94  0.79  1.0
  Zr  Zr10  1  0.0  0.12  0.79  1.0
  Zr  Zr11  1  0.63  0.94  0.79  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.12  1.0
  Ni  Ni1  1  0.0  0.0  0.82  1.0

data_Zr9TiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   8.15
_cell_angle_alpha   67.52
_cell_angle_beta   67.52
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9TiNi2
_chemical_formula_sum   'Zr9 Ti1 Ni2'
_cell_volume   246.31
_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
  Zr  Zr0  1  0.06  0.21  0.1  1.0
  Zr  Zr1  1  0.06  0.21  0.36  1.0
  Zr  Zr2  1  0.12  0.85  0.03  1.0
  Zr  Zr3  1  0.2  0.69  0.11  1.0
  Zr  Zr4  1  0.88  0.21  0.91  1.0
  Zr  Zr5  1  0.9  0.69  0.86  1.0
  Zr  Zr6  1  0.9  0.69  0.97  1.0
  Zr  Zr7  1  0.94  0.85  0.59  1.0
  Zr  Zr8  1  0.94  0.85  0.84  1.0
  Ti  Ti9  1  0.0  0.0  0.0  1.0
  Ni  Ni10  1  0.0  0.18  0.82  1.0
  Ni  Ni11  1  0.0  0.88  0.12  1.0

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