data_[Be4Sn2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [19.7014]
_cell_length_b [3.6849]
_cell_length_c [12.0465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Be2SnSe3]
_chemical_formula_sum '[Be4 Sn2 Se6]'
_cell_volume [874.5495]
_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  4  0.4184  0.1708  0.5785  1
  Sn  Sn1  2  0.5000  0.4319  0.3846  1
  Se  Se2  4  0.3807  0.3255  0.0048  1
  Se  Se3  2  0.5000  0.1159  0.7006  1
]