data_BaLaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   150.16
_cell_angle_beta   150.16
_cell_angle_gamma   42.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaCu
_chemical_formula_sum   'Ba1 La1 Cu1'
_cell_volume   105.19
_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  0.0  0.61  1.0
  La  La2  1  0.0  0.0  0.03  1.0
  Cu  Cu1  1  0.0  0.0  0.39  1.0

data_BaLaCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   111.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLaCu
_chemical_formula_sum   'Ba2 La2 Cu2'
_cell_volume   210.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.39  1.0
  La  La1  2  0.0  0.0  0.97  1.0
  Cu  Cu2  2  0.0  0.0  0.61  1.0

Ba La Cu
Ba La Cu 0 2 o o o 0 1 o o + 1 2 o o o 