data_KCu2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   138.85
_cell_angle_beta   138.85
_cell_angle_gamma   59.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2Re
_chemical_formula_sum   'K1 Cu2 Re1'
_cell_volume   69.5
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.73  1.0
  Cu  Cu1  1  0.0  0.92  0.37  1.0
  Re  Re3  1  0.92  0.0  0.37  1.0

data_KCu2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   5.45
_cell_angle_alpha   110.57
_cell_angle_beta   110.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2Re
_chemical_formula_sum   'K1 Cu2 Re1'
_cell_volume   69.5
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.37  0.45  0.45  1.0
  Cu  Cu2  1  0.45  0.37  0.45  1.0
  Cu  Cu3  1  0.73  0.73  0.73  1.0

K Cu Cu Re
K Cu Cu Re 0 1 o o - 1 3 - o o 1 2 o - o 2 3 - + o 