data_BaLaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36
_cell_length_b   8.36
_cell_length_c   8.36
_cell_angle_alpha   29.51
_cell_angle_beta   29.51
_cell_angle_gamma   29.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaCu2
_chemical_formula_sum   'Ba1 La1 Cu2'
_cell_volume   125.31
_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  0.0  1.0
  La  La3  1  0.0  0.0  0.98  1.0
  Cu  Cu1  1  0.0  0.0  0.22  1.0
  Cu  Cu2  1  0.0  0.0  0.74  1.0

data_BaLaCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.37
_cell_length_b   4.26
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLaCu2
_chemical_formula_sum   'Ba2 La2 Cu4'
_cell_volume   250.61
_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  0.0  1.0
  La  La1  2  0.0  0.0  0.02  1.0
  Cu  Cu2  2  0.0  0.0  0.26  1.0
  Cu  Cu3  2  0.0  0.0  0.78  1.0

Ba La Cu Cu
Ba La Cu Cu 0 1 o o - 0 2 o o o 0 3 o o - 1 2 o o + 1 3 o o o 