data_K2BaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73
_cell_length_b   9.73
_cell_length_c   5.35
_cell_angle_alpha   104.96
_cell_angle_beta   104.96
_cell_angle_gamma   23.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaBe
_chemical_formula_sum   'K2 Ba1 Be1'
_cell_volume   198.61
_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  0.17  0.0  0.35  1.0
  K  K3  1  0.46  0.0  0.81  1.0
  Ba  Ba0  1  0.81  0.0  0.58  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0

data_K2BaBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   5.35
_cell_length_c   9.73
_cell_angle_alpha   104.96
_cell_angle_beta   101.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaBe
_chemical_formula_sum   'K2 Ba1 Be1'
_cell_volume   198.61
_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  0.35  0.17  1.0
  K  K1  1  0.0  0.81  0.46  1.0
  Ba  Ba2  1  0.0  0.58  0.81  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

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