data_TiNbCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.87
_cell_angle_alpha   101.83
_cell_angle_beta   101.83
_cell_angle_gamma   33.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbCu2
_chemical_formula_sum   'Ti1 Nb1 Cu2'
_cell_volume   59.5
_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  Ti3  1  0.5  0.0  0.65  1.0
  Nb  Nb2  1  0.03  0.0  0.31  1.0
  Cu  Cu0  1  0.01  0.0  0.75  1.0
  Cu  Cu1  1  0.49  0.0  0.17  1.0

data_TiNbCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.75
_cell_length_c   4.87
_cell_angle_alpha   101.83
_cell_angle_beta   90.0
_cell_angle_gamma   106.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbCu2
_chemical_formula_sum   'Ti1 Nb1 Cu2'
_cell_volume   59.5
_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  Ti0  1  0.0  0.5  0.35  1.0
  Nb  Nb1  1  0.0  0.97  0.69  1.0
  Cu  Cu2  1  0.0  0.51  0.83  1.0
  Cu  Cu3  1  0.0  0.99  0.25  1.0

Ti Nb Cu Cu
Ti Nb Cu Cu 0 3 o o o 0 3 o o + 0 1 o o o 0 2 o o o 0 2 + o o 0 0 + - o 1 2 o o - 1 2 o o o 1 3 - o o 1 3 o o o 1 1 + - o 2 2 + - o 2 3 o o + 3 3 + - o 