data_[Ca2Nd1Cu1O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.7707]
_cell_length_b [3.4665]
_cell_length_c [6.0152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2NdCuO4]
_chemical_formula_sum '[Ca2 Nd1 Cu1 O4]'
_cell_volume [113.0393]
_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
[
  Ca  Ca0  1  0.0000  0.5000  0.5000  1
  Ca  Ca1  1  0.5000  0.0000  0.5000  1
  Nd  Nd2  1  0.5000  0.5000  0.0000  1
  Cu  Cu3  1  0.0000  0.0000  0.0000  1
  O  O4  2  0.2571  0.5000  0.2563  1
  O  O5  2  0.2622  0.0000  0.7419  1
]