# generated using pymatgen
data_La2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81380400
_cell_length_b   3.81380400
_cell_length_c   13.22490200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuO4
_chemical_formula_sum   'La4 Cu2 O8'
_cell_volume   192.35753465
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_type_symbol
 _atom_type_oxidation_number
  La3+  3.0
  Cu2+  2.0
  O2-  -2.0
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
  La3+  La0  1  0.00000000  0.00000000  0.36089300  1
  La3+  La1  1  0.50000000  0.50000000  0.13910700  1
  La3+  La2  1  0.50000000  0.50000000  0.86089300  1
  La3+  La3  1  0.00000000  0.00000000  0.63910700  1
  Cu2+  Cu4  1  0.00000000  0.00000000  0.00000000  1
  Cu2+  Cu5  1  0.50000000  0.50000000  0.50000000  1
  O2-  O6  1  0.00000000  0.50000000  0.00000000  1
  O2-  O7  1  0.50000000  0.00000000  0.00000000  1
  O2-  O8  1  0.00000000  0.00000000  0.18622600  1
  O2-  O9  1  0.50000000  0.50000000  0.31377400  1
  O2-  O10  1  0.50000000  0.00000000  0.50000000  1
  O2-  O11  1  0.00000000  0.50000000  0.50000000  1
  O2-  O12  1  0.50000000  0.50000000  0.68622600  1
  O2-  O13  1  0.00000000  0.00000000  0.81377400  1
