data_BaTi2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Cu
_chemical_formula_sum   'Ba1 Ti2 Cu1'
_cell_volume   85.4
_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  0.85  0.0  0.0  1.0
  Ti  Ti2  1  0.42  0.43  0.54  1.0
  Ti  Ti3  1  0.42  0.57  0.54  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_BaTi2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   119.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Cu
_chemical_formula_sum   'Ba1 Ti2 Cu1'
_cell_volume   85.4
_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  0.85  0.0  1.0
  Ti  Ti1  1  0.54  0.42  0.43  1.0
  Ti  Ti2  1  0.54  0.42  0.57  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

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