data_K2BeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   4.12
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BeCu
_chemical_formula_sum   'K2 Be1 Cu1'
_cell_volume   124.99
_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  0.99  0.06  0.66  1.0
  K  K3  1  0.99  0.06  0.98  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.82  1.0

data_K2BeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.12
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BeCu
_chemical_formula_sum   'K2 Be1 Cu1'
_cell_volume   124.99
_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  0.99  0.06  0.66  1.0
  K  K1  1  0.99  0.06  0.98  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.82  1.0

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