data_LaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   36.9
_cell_angle_beta   36.9
_cell_angle_gamma   36.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuO2
_chemical_formula_sum   'La1 Cu1 O2'
_cell_volume   73.12
_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
  La  La0  1  0.0  0.0  0.51  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  O  O2  1  0.0  0.0  0.2  1.0
  O  O3  1  0.0  0.0  0.82  1.0

data_LaCuO2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.68
_cell_length_b   3.86
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   111.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaCuO2
_chemical_formula_sum   'La2 Cu2 O4'
_cell_volume   146.24
_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
  La  La0  2  0.0  0.0  0.49  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  O  O2  2  0.0  0.0  0.18  1.0
  O  O3  2  0.0  0.0  0.8  1.0

La Cu O O
La Cu O O 0 2 o o o 0 3 o o o 1 3 o o - 1 2 o o o 