data_BaNb2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Cu
_chemical_formula_sum   'Ba1 Nb2 Cu1'
_cell_volume   88.12
_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
  Ba  Ba0  1  0.88  0.0  0.53  1.0
  Nb  Nb2  1  0.88  0.0  0.09  1.0
  Nb  Nb3  1  0.0  0.0  0.57  1.0
  Cu  Cu1  1  0.0  0.0  0.93  1.0

data_BaNb2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Cu
_chemical_formula_sum   'Ba1 Nb2 Cu1'
_cell_volume   88.12
_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
  Ba  Ba0  1  0.88  0.0  0.53  1.0
  Nb  Nb1  1  0.0  0.0  0.57  1.0
  Nb  Nb2  1  0.88  0.0  0.09  1.0
  Cu  Cu3  1  0.0  0.0  0.93  1.0

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