data_K2CaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.46
_cell_length_b   10.46
_cell_length_c   10.46
_cell_angle_alpha   158.72
_cell_angle_beta   154.23
_cell_angle_gamma   33.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaBe
_chemical_formula_sum   'K2 Ca1 Be1'
_cell_volume   180.67
_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  0.93  0.0  0.14  1.0
  K  K3  1  0.0  0.33  0.88  1.0
  Ca  Ca1  1  0.0  0.0  0.02  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_K2CaBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.67
_cell_length_c   10.46
_cell_angle_alpha   102.88
_cell_angle_beta   100.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaBe
_chemical_formula_sum   'K2 Ca1 Be1'
_cell_volume   180.67
_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  0.12  0.45  0.45  1.0
  K  K1  1  0.8  0.86  0.8  1.0
  Ca  Ca2  1  0.98  0.98  0.98  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

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