data_KHf2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   5.51
_cell_angle_alpha   111.73
_cell_angle_beta   111.73
_cell_angle_gamma   27.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Be
_chemical_formula_sum   'K1 Hf2 Be1'
_cell_volume   92.54
_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  K3  1  0.0  0.0  0.55  1.0
  Hf  Hf1  1  0.9  0.0  0.15  1.0
  Hf  Hf2  1  0.11  0.0  0.94  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_KHf2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   5.51
_cell_length_c   6.24
_cell_angle_alpha   111.73
_cell_angle_beta   103.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Be
_chemical_formula_sum   'K1 Hf2 Be1'
_cell_volume   92.54
_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  0.0  0.55  0.0  1.0
  Hf  Hf1  1  0.0  0.15  0.9  1.0
  Hf  Hf2  1  0.0  0.94  0.11  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

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