data_KCu2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   2.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2Re
_chemical_formula_sum   'K1 Cu2 Re1'
_cell_volume   66.67
_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  0.79  0.19  0.28  1.0
  Cu  Cu1  1  0.79  0.81  0.28  1.0
  Re  Re3  1  0.58  0.0  0.0  1.0

data_KCu2Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.57
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KCu2Re
_chemical_formula_sum   'K1 Cu2 Re1'
_cell_volume   66.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cu  Cu1  2  0.28  0.19  0.79  1.0
  Re  Re2  1  0.0  0.0  0.58  1.0

K Cu Cu Re