data_Ba2LiCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   124.01
_cell_angle_beta   118.99
_cell_angle_gamma   87.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiCu
_chemical_formula_sum   'Ba2 Li1 Cu1'
_cell_volume   145.49
_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  0.02  0.08  1.0
  Ba  Ba1  1  0.8  0.0  0.23  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.3  1.0

data_Ba2LiCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.59
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   61.01
_cell_angle_beta   62.01
_cell_angle_gamma   62.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiCu
_chemical_formula_sum   'Ba2 Li1 Cu1'
_cell_volume   145.49
_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  0.2  0.23  1.0
  Ba  Ba1  1  0.02  0.0  0.05  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.3  1.0

Ba Ba Li Cu