data_[Be2Nb2Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [18.5307]
_cell_length_b [6.9561]
_cell_length_c [6.0369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BeNbSe3]
_chemical_formula_sum '[Be2 Nb2 Se6]'
_cell_volume [778.1597]
_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  2  0.5000  0.1826  0.4708  1
  Nb  Nb1  2  0.5000  0.4209  0.0634  1
  Se  Se2  4  0.4047  0.3593  0.3660  1
  Se  Se3  2  0.5000  0.1247  0.8389  1
]