data_[Nd1Cr1P2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cr  1.6600  1.4000  0.9400
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.1232]
_cell_length_b [5.1232]
_cell_length_c [6.7455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NdCr(PO4)2]
_chemical_formula_sum '[Nd1 Cr1 P2 O8]'
_cell_volume [153.3281]
_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  0.0000  0.0000  0.5000  1.0
  Cr  Cr1  1  0.0000  0.0000  0.0000  1.0
  P  P2  2  0.3333  0.6667  0.2662  1.0
  O  O3  6  0.1676  0.3353  0.1960  1.0
  O  O4  2  0.3333  0.6667  0.4942  1.0
]