data_TiCuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   150.98
_cell_angle_beta   150.98
_cell_angle_gamma   41.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuNi
_chemical_formula_sum   'Ti1 Cu1 Ni1'
_cell_volume   38.58
_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
  Ti  Ti2  1  0.0  0.0  0.89  1.0
  Cu  Cu0  1  0.0  0.0  0.15  1.0
  Ni  Ni1  1  0.0  0.0  0.45  1.0

data_TiCuNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   110.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuNi
_chemical_formula_sum   'Ti2 Cu2 Ni2'
_cell_volume   77.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.39  0.5  0.89  1.0
  Cu  Cu1  2  0.15  0.0  0.15  1.0
  Ni  Ni2  2  0.45  0.0  0.45  1.0

Ti Cu Ni
Ti Cu Ni 0 1 o o + 1 2 o o o 