data_ZnCu2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   8.83
_cell_angle_alpha   17.42
_cell_angle_beta   17.42
_cell_angle_gamma   17.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2Re
_chemical_formula_sum   'Zn1 Cu2 Re1'
_cell_volume   53.77
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.57  1.0
  Cu  Cu1  1  0.0  0.0  0.51  1.0
  Re  Re2  1  0.0  0.0  0.04  1.0

data_ZnCu2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   2.67
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   100.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnCu2Re
_chemical_formula_sum   'Zn2 Cu4 Re2'
_cell_volume   107.54
_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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  -0.0  0.0  0.43  1.0
  Cu  Cu2  2  -0.0  0.0  0.49  1.0
  Re  Re3  2  0.0  0.0  0.96  1.0

Zn Cu Cu Re
Zn Cu Cu Re 0 3 o o o 1 2 o o o 