data_BaNbCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   137.57
_cell_angle_beta   137.57
_cell_angle_gamma   61.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbCu2
_chemical_formula_sum   'Ba1 Nb1 Cu2'
_cell_volume   80.78
_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  0.04  0.42  1.0
  Nb  Nb3  1  0.0  0.0  0.85  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.04  0.0  0.42  1.0

data_BaNbCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.64
_cell_angle_alpha   111.21
_cell_angle_beta   111.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbCu2
_chemical_formula_sum   'Ba1 Nb1 Cu2'
_cell_volume   80.78
_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  0.62  0.04  0.62  1.0
  Nb  Nb1  1  0.15  0.0  0.15  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.58  0.0  0.62  1.0

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