data_Ba3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   5.75
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Cu
_chemical_formula_sum   'Ba3 Cu1'
_cell_volume   180.28
_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
  Ba  Ba0  1  0.0  0.87  0.08  1.0
  Ba  Ba1  1  0.36  0.87  0.02  1.0
  Ba  Ba2  1  0.36  0.0  0.7  1.0
  Cu  Cu3  1  0.0  0.0  0.27  1.0

data_Ba3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   5.75
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Cu
_chemical_formula_sum   'Ba3 Cu1'
_cell_volume   180.28
_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
  Ba  Ba0  1  0.0  0.87  0.08  1.0
  Ba  Ba1  1  0.36  0.0  0.7  1.0
  Ba  Ba2  1  0.36  0.87  0.02  1.0
  Cu  Cu3  1  0.0  0.0  0.27  1.0

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