data_BaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   7.68
_cell_angle_alpha   102.34
_cell_angle_beta   102.34
_cell_angle_gamma   32.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2
_chemical_formula_sum   'Ba2 Cu4'
_cell_volume   151.3
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.05  0.0  0.44  1.0
  Ba  Ba1  1  0.32  0.0  0.55  1.0
  Cu  Cu2  1  0.79  0.0  0.99  1.0
  Cu  Cu3  1  0.11  0.0  0.09  1.0
  Cu  Cu4  1  0.61  0.0  0.57  1.0
  Cu  Cu5  1  0.89  0.0  0.07  1.0

data_BaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   6.14
_cell_length_c   7.68
_cell_angle_alpha   102.34
_cell_angle_beta   90.0
_cell_angle_gamma   106.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2
_chemical_formula_sum   'Ba2 Cu4'
_cell_volume   151.3
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.0  0.68  0.45  1.0
  Ba  Ba1  1  0.0  0.95  0.56  1.0
  Cu  Cu2  1  0.0  0.11  0.93  1.0
  Cu  Cu3  1  0.0  0.21  0.01  1.0
  Cu  Cu4  1  0.0  0.39  0.43  1.0
  Cu  Cu5  1  0.0  0.89  0.91  1.0

Ba Ba Cu Cu Cu Cu
Ba Ba Cu Cu Cu Cu 0 1 o o o 1 4 o o o 2 5 o o + 3 5 - o o 