data_TiVCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   144.66
_cell_angle_beta   144.66
_cell_angle_gamma   50.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVCu
_chemical_formula_sum   'Ti1 V1 Cu1'
_cell_volume   42.91
_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  Ti1  1  0.0  0.0  0.03  1.0
  V  V2  1  0.0  0.0  0.04  1.0
  Cu  Cu0  1  0.0  0.0  0.06  1.0

data_TiVCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   115.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiVCu
_chemical_formula_sum   'Ti2 V2 Cu2'
_cell_volume   85.82
_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  0.0  0.0  0.97  1.0
  V  V1  2  0.0  0.0  0.96  1.0
  Cu  Cu2  2  0.0  0.0  0.94  1.0

Ti V Cu
Ti V Cu 0 1 o o o 1 2 o o o 