data_KTiBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53
_cell_length_b   9.53
_cell_length_c   9.53
_cell_angle_alpha   18.19
_cell_angle_beta   18.19
_cell_angle_gamma   18.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiBe2
_chemical_formula_sum   'K1 Ti1 Be2'
_cell_volume   73.62
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.05  1.0
  Be  Be0  1  0.0  0.0  0.56  1.0
  Be  Be1  1  0.0  0.0  0.54  1.0

data_KTiBe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   3.01
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   100.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTiBe2
_chemical_formula_sum   'K2 Ti2 Be4'
_cell_volume   147.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.95  1.0
  Be  Be2  2  0.0  0.0  0.44  1.0
  Be  Be3  2  0.0  0.0  0.46  1.0

K Ti Be Be