data_[Be2Nb2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7829]
_cell_length_b [3.1349]
_cell_length_c [5.9922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BeNbS]
_chemical_formula_sum '[Be2 Nb2 S2]'
_cell_volume [86.1230]
_cell_formula_units_Z [2]
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
[
  Be  Be0  1  0.1133  0.0000  0.7950  1
  Be  Be1  1  0.6756  0.0000  0.5157  1
  Nb  Nb2  1  0.1213  0.5000  0.4473  1
  Nb  Nb3  1  0.6082  0.5000  0.8620  1
  S  S4  1  0.5610  0.5000  0.2878  1
  S  S5  1  0.9961  0.0000  0.0912  1
]