data_K2TaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaBe
_chemical_formula_sum   'K2 Ta1 Be1'
_cell_volume   97.63
_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  K1  1  0.58  0.0  0.91  1.0
  K  K2  1  0.58  0.0  0.44  1.0
  Ta  Ta3  1  0.0  0.0  0.18  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_K2TaBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaBe
_chemical_formula_sum   'K2 Ta1 Be1'
_cell_volume   97.63
_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  0.58  0.0  0.44  1.0
  K  K1  1  0.58  0.0  0.91  1.0
  Ta  Ta2  1  0.0  0.0  0.18  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

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