data_KTi2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   151.2
_cell_angle_beta   127.78
_cell_angle_gamma   60.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Be
_chemical_formula_sum   'K1 Ti2 Be1'
_cell_volume   79.61
_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  K1  1  0.0  0.62  0.31  1.0
  Ti  Ti2  1  0.0  0.0  0.29  1.0
  Ti  Ti3  1  0.48  0.0  0.82  1.0
  Be  Be0  1  0.0  0.0  0.84  1.0

data_KTi2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.24
_cell_length_c   5.95
_cell_angle_alpha   116.11
_cell_angle_beta   104.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Be
_chemical_formula_sum   'K1 Ti2 Be1'
_cell_volume   79.61
_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  0.38  0.69  0.69  1.0
  Ti  Ti1  1  0.0  0.29  0.29  1.0
  Ti  Ti2  1  0.0  0.82  0.34  1.0
  Be  Be3  1  0.0  0.84  0.84  1.0

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