data_KTa2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   3.66
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   91.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Be
_chemical_formula_sum   'K1 Ta2 Be1'
_cell_volume   89.43
_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  0.32  0.83  0.97  1.0
  Ta  Ta2  1  0.86  0.0  0.77  1.0
  Ta  Ta3  1  0.38  0.83  0.38  1.0
  Be  Be0  1  0.92  0.0  0.39  1.0

data_KTa2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.66
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   91.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Be
_chemical_formula_sum   'K1 Ta2 Be1'
_cell_volume   89.43
_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  0.32  0.83  0.97  1.0
  Ta  Ta1  1  0.38  0.83  0.38  1.0
  Ta  Ta2  1  0.86  0.0  0.77  1.0
  Be  Be3  1  0.92  0.0  0.39  1.0

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