data_KBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   6.18
_cell_angle_alpha   103.55
_cell_angle_beta   103.55
_cell_angle_gamma   32.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe3
_chemical_formula_sum   'K1 Be3'
_cell_volume   69.15
_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  K3  1  0.73  0.0  1.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.08  0.0  0.54  1.0
  Be  Be2  1  0.38  0.0  0.45  1.0

data_KBe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.66
_cell_length_c   6.18
_cell_angle_alpha   103.55
_cell_angle_beta   90.0
_cell_angle_gamma   106.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe3
_chemical_formula_sum   'K1 Be3'
_cell_volume   69.15
_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  0.27  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.0  0.62  0.55  1.0
  Be  Be3  1  0.0  0.92  0.46  1.0

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