data_BaFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.94
_cell_angle_alpha   106.01
_cell_angle_beta   106.01
_cell_angle_gamma   53.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeCu2
_chemical_formula_sum   'Ba1 Fe1 Cu2'
_cell_volume   84.66
_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  0.93  0.0  0.82  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.16  0.0  0.45  1.0
  Cu  Cu2  1  0.7  0.0  0.2  1.0

data_BaFeCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.32
_cell_length_c   5.94
_cell_angle_alpha   106.01
_cell_angle_beta   90.0
_cell_angle_gamma   116.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeCu2
_chemical_formula_sum   'Ba1 Fe1 Cu2'
_cell_volume   84.66
_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  0.07  0.18  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.3  0.8  1.0
  Cu  Cu3  1  0.0  0.84  0.55  1.0

Ba Fe Cu Cu