data_TiCo2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   19.2
_cell_angle_beta   19.2
_cell_angle_gamma   19.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Cu
_chemical_formula_sum   'Ti1 Co2 Cu1'
_cell_volume   50.22
_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  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.01  1.0
  Co  Co1  1  0.0  0.0  0.83  1.0
  Cu  Cu2  1  0.0  0.0  0.92  1.0

data_TiCo2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   2.7
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   101.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCo2Cu
_chemical_formula_sum   'Ti2 Co4 Cu2'
_cell_volume   100.45
_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  0.0  1.0
  Co  Co1  2  0.0  0.0  0.17  1.0
  Co  Co2  2  0.0  0.0  0.99  1.0
  Cu  Cu3  2  0.0  0.0  0.08  1.0

Ti Co Co Cu
Ti Co Co Cu 0 1 o o o 0 3 o o - 1 3 o o - 2 3 o o o 