data_LaCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   55.44
_cell_angle_beta   55.44
_cell_angle_gamma   55.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuO3
_chemical_formula_sum   'La2 Cu2 O6'
_cell_volume   129.85
_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  0.0  0.09  1.0
  La  La3  1  0.0  0.0  0.84  1.0
  Cu  Cu0  1  0.0  0.0  0.85  1.0
  Cu  Cu1  1  0.0  0.0  0.08  1.0
  O  O4  1  0.44  0.33  0.82  1.0
  O  O5  1  0.84  0.32  0.82  1.0
  O  O6  1  0.72  0.34  0.82  1.0
  O  O7  1  0.28  0.66  0.11  1.0
  O  O8  1  0.16  0.68  0.11  1.0
  O  O9  1  0.56  0.67  0.11  1.0

data_LaCuO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.9
_cell_angle_alpha   62.28
_cell_angle_beta   62.28
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaCuO3
_chemical_formula_sum   'La2 Cu2 O6'
_cell_volume   129.85
_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  0.0  0.12  0.38  1.0
  Cu  Cu1  2  0.0  0.11  0.39  1.0
  O  O2  2  0.32  0.85  0.49  1.0
  O  O3  2  0.33  0.85  0.88  1.0
  O  O4  2  0.34  0.85  0.58  1.0

La La Cu Cu O O O O O O