data_NaBe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   41.06
_cell_angle_beta   41.06
_cell_angle_gamma   41.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Se
_chemical_formula_sum   'Na1 Be2 Se1'
_cell_volume   72.01
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.99  1.0
  Be  Be1  1  0.0  0.0  0.64  1.0
  Se  Se3  1  0.0  0.0  0.81  1.0

data_NaBe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.92
_cell_length_b   4.0
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   113.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaBe2Se
_chemical_formula_sum   'Na2 Be4 Se2'
_cell_volume   144.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  -0.0  0.0  0.36  1.0
  Be  Be2  2  -0.0  0.0  0.01  1.0
  Se  Se3  2  -0.0  0.0  0.19  1.0

Na Be Be Se