data_NaBe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34
_cell_length_b   8.34
_cell_length_c   8.34
_cell_angle_alpha   21.22
_cell_angle_beta   21.22
_cell_angle_gamma   21.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Cl
_chemical_formula_sum   'Na1 Be2 Cl1'
_cell_volume   66.64
_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  Na3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.69  1.0
  Be  Be1  1  0.0  0.0  0.77  1.0
  Cl  Cl2  1  0.0  0.0  0.23  1.0

data_NaBe2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   102.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaBe2Cl
_chemical_formula_sum   'Na2 Be4 Cl2'
_cell_volume   133.28
_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  0.31  1.0
  Be  Be2  2  -0.0  0.0  0.23  1.0
  Cl  Cl3  2  0.0  0.0  0.77  1.0

Na Be Be Cl
Na Be Be Cl 0 2 o o - 0 3 o o o 1 2 o o o 