data_KCa2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Be
_chemical_formula_sum   'K1 Ca2 Be1'
_cell_volume   143.5
_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  0.0  0.0  0.3  1.0
  Ca  Ca1  1  0.84  0.84  0.68  1.0
  Ca  Ca2  1  0.84  0.84  0.92  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_KCa2Be
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCa2Be
_chemical_formula_sum   'K2 Ca4 Be2'
_cell_volume   287.0
_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
  K  K0  2  0.0  0.0  0.3  1.0
  Ca  Ca1  2  0.34  0.5  0.68  1.0
  Ca  Ca2  2  0.34  0.5  0.92  1.0
  Be  Be3  2  0.0  0.0  0.0  1.0

K Ca Ca Be
K Ca Ca Be 0 2 - - - 0 1 - - o 0 0 + o o 0 0 o + o 0 3 o o o 1 2 o o o 2 3 + + + 
KCa2Be crystallizes in the monoclinic Cm space group. K(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Be(1) atom. The K(1)-Ca(1) bond length is 4.09 Å. The K(1)-Be(1) bond length is 3.18 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one K(1), one Ca(2), and four equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing CaKCa5 octahedra. The corner-sharing octahedra are not tilted. The Ca(1)-Ca(2) bond length is 2.59 Å. All Ca(1)-Ca(1) bond lengths are 3.68 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(1) and one Be(1) atom. The Ca(2)-Be(1) bond length is 1.17 Å. Be(1) is bonded in a single-bond geometry to one K(1) and one Ca(2) atom.