# generated using pymatgen
data_Nd2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94479593
_cell_length_b   3.94479682
_cell_length_c   6.73266377
_cell_angle_alpha   107.03521499
_cell_angle_beta   107.03522421
_cell_angle_gamma   90.00000411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2CuO4
_chemical_formula_sum   'Nd2 Cu1 O4'
_cell_volume   95.35487605
_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
  Nd  Nd0  1  0.64904970  0.64904970  0.29809739  1.0
  Nd  Nd1  1  0.35095030  0.35095030  0.70190261  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.25000000  0.75000000  0.50000000  1.0
  O  O4  1  0.75000000  0.25000000  0.50000000  1.0
  O  O5  1  0.00000000  0.50000000  0.00000000  1.0
  O  O6  1  0.50000000  0.00000000  0.00000000  1.0