data_TiZn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09
_cell_length_b   9.09
_cell_length_c   9.09
_cell_angle_alpha   17.43
_cell_angle_beta   17.43
_cell_angle_gamma   17.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Cu
_chemical_formula_sum   'Ti1 Zn2 Cu1'
_cell_volume   58.8
_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  0.0  1.0
  Zn  Zn2  1  0.0  0.0  0.58  1.0
  Zn  Zn3  1  0.0  0.0  0.27  1.0
  Cu  Cu0  1  0.0  0.0  0.42  1.0

data_TiZn2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   2.75
_cell_length_c   9.09
_cell_angle_alpha   90.0
_cell_angle_beta   100.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiZn2Cu
_chemical_formula_sum   'Ti2 Zn4 Cu2'
_cell_volume   117.59
_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
  Zn  Zn1  2  -0.0  0.0  0.73  1.0
  Zn  Zn2  2  -0.0  0.0  0.42  1.0
  Cu  Cu3  2  -0.0  0.0  0.58  1.0

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