# generated using pymatgen
data_La3Ni2O7
_symmetry_space_group_name_H-M   Cmcm
_cell_length_a   20.31298000
_cell_length_b   5.60627200
_cell_length_c   5.45708800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   63
_chemical_formula_structural   La3Ni2O7
_chemical_formula_sum   'La12 Ni8 O28'
_cell_volume   621.45367809
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, -y, z+1/2'
  4  'x, y, -z+1/2'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x, y, -z+1/2'
  8  'x, -y, z+1/2'
  9  'x+1/2, y+1/2, z'
  10  '-x+1/2, -y+1/2, -z'
  11  '-x+1/2, -y+1/2, z+1/2'
  12  'x+1/2, y+1/2, -z+1/2'
  13  'x+1/2, -y+1/2, -z'
  14  '-x+1/2, y+1/2, z'
  15  '-x+1/2, y+1/2, -z+1/2'
  16  'x+1/2, -y+1/2, z+1/2'
loop_
 _atom_type_symbol
 _atom_type_oxidation_number
  La2+  2.0
  La3+  3.0
  Ni3+  3.0
  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  8  0.18029200  0.23627900  0.75000000  1
  La2+  La1  4  0.00000000  0.24937400  0.75000000  1
  Ni3+  Ni2  8  0.09745000  0.25295800  0.25000000  1
  O2-  O3  8  0.08538200  0.00000000  0.00000000  1
  O2-  O4  8  0.11173000  0.50000000  0.00000000  1
  O2-  O5  8  0.20483850  0.19218450  0.25000000  1
  O2-  O6  4  0.00000000  0.32638500  0.25000000  1
