data_KBe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   6.27
_cell_angle_alpha   106.14
_cell_angle_beta   106.14
_cell_angle_gamma   49.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2Sb
_chemical_formula_sum   'K1 Be2 Sb1'
_cell_volume   103.22
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.9  0.0  0.82  1.0
  Be  Be1  1  0.85  0.0  0.15  1.0
  Sb  Sb3  1  0.38  0.0  0.98  1.0

data_KBe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.77
_cell_length_c   6.27
_cell_angle_alpha   106.14
_cell_angle_beta   90.0
_cell_angle_gamma   114.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2Sb
_chemical_formula_sum   'K1 Be2 Sb1'
_cell_volume   103.22
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.1  0.18  1.0
  Be  Be2  1  0.0  0.15  0.85  1.0
  Sb  Sb3  1  0.0  0.62  0.02  1.0

K Be Be Sb
K Be Be Sb 0 1 - o - 0 2 - o o 0 3 o o - 1 3 + o o 2 3 o o - 