data_K2BeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   9.42
_cell_angle_alpha   97.77
_cell_angle_beta   97.77
_cell_angle_gamma   67.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BeRu
_chemical_formula_sum   'K2 Be1 Ru1'
_cell_volume   118.69
_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  0.5  0.0  0.32  1.0
  K  K2  1  0.48  0.0  0.29  1.0
  Be  Be0  1  0.24  0.0  0.81  1.0
  Ru  Ru3  1  0.46  0.0  0.81  1.0

data_K2BeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   9.42
_cell_angle_alpha   82.23
_cell_angle_beta   82.23
_cell_angle_gamma   67.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BeRu
_chemical_formula_sum   'K2 Be1 Ru1'
_cell_volume   118.69
_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  0.5  0.0  0.32  1.0
  K  K1  1  0.52  0.0  0.29  1.0
  Be  Be2  1  0.76  0.0  0.81  1.0
  Ru  Ru3  1  0.54  0.0  0.81  1.0

K K Be Ru
K K Be Ru 0 1 o o o 2 3 o o o 