data_[Nd1Mn2P1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  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 [4.8736]
_cell_length_b [4.8736]
_cell_length_c [6.3565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NdMn2PO8]
_chemical_formula_sum '[Nd1 Mn2 P1 O8]'
_cell_volume [130.7516]
_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
  Mn  Mn1  2  0.3333  0.6667  0.8652  1
  P  P2  1  0.0000  0.0000  0.0000  1
  O  O3  6  0.1606  0.3212  0.1554  1
  O  O4  2  0.3333  0.6667  0.5813  1
]