data_BaTiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   135.65
_cell_angle_beta   135.65
_cell_angle_gamma   64.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCu2
_chemical_formula_sum   'Ba1 Ti1 Cu2'
_cell_volume   89.38
_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  0.15  0.0  0.41  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.82  1.0
  Cu  Cu2  1  0.0  0.15  0.41  1.0

data_BaTiCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.7
_cell_angle_alpha   112.17
_cell_angle_beta   112.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCu2
_chemical_formula_sum   'Ba1 Ti1 Cu2'
_cell_volume   89.38
_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  0.41  0.26  0.26  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.26  0.41  0.26  1.0
  Cu  Cu3  1  0.82  0.82  0.82  1.0

Ba Ti Cu Cu