data_[Nd2Be1Si3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Be  1.5700  1.0500  0.5900
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.0183]
_cell_length_b [4.2628]
_cell_length_c [6.8444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nd2BeSi3]
_chemical_formula_sum '[Nd2 Be1 Si3]'
_cell_volume [117.2377]
_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  0.4984  1.0
  Nd  Nd1  1  0.5000  0.0000  0.9996  1.0
  Be  Be2  1  0.5000  0.5000  0.6719  1.0
  Si  Si3  1  0.0000  0.5000  0.1636  1.0
  Si  Si4  1  0.0000  0.5000  0.8195  1.0
  Si  Si5  1  0.5000  0.5000  0.3469  1.0
]