data_Na2CuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuRe
_chemical_formula_sum   'Na2 Cu1 Re1'
_cell_volume   73.12
_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
  Na  Na1  1  0.36  0.36  0.49  1.0
  Na  Na2  1  0.0  0.0  0.83  1.0
  Cu  Cu0  1  0.0  0.0  0.14  1.0
  Re  Re3  1  0.36  0.36  0.32  1.0

data_Na2CuRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2CuRe
_chemical_formula_sum   'Na4 Cu2 Re2'
_cell_volume   146.24
_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
  Na  Na0  2  0.0  0.0  0.83  1.0
  Na  Na1  2  0.36  0.0  0.49  1.0
  Cu  Cu2  2  0.0  0.0  0.14  1.0
  Re  Re3  2  0.36  0.0  0.32  1.0

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