data_LaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   140.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCu
_chemical_formula_sum   'La2 Cu2'
_cell_volume   101.0
_cell_formula_units_Z   2
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
  La  La2  1  0.0  0.44  0.15  1.0
  La  La3  1  0.0  0.56  0.44  1.0
  Cu  Cu0  1  0.0  0.2  0.15  1.0
  Cu  Cu1  1  0.0  0.8  0.44  1.0

data_LaCu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.0
_cell_length_b   4.59
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   109.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaCu
_chemical_formula_sum   'La2 Cu2'
_cell_volume   101.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  La  La0  2  0.44  0.65  0.94  1.0
  Cu  Cu1  2  0.2  0.65  0.7  1.0

La La Cu Cu
La La Cu Cu 0 1 o o o 0 2 o o o 1 3 o o o 