data_K2BeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BeSe
_chemical_formula_sum   'K2 Be1 Se1'
_cell_volume   118.65
_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  0.79  0.12  0.21  1.0
  K  K2  1  0.79  0.88  0.21  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.57  0.0  0.0  1.0

data_K2BeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   92.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BeSe
_chemical_formula_sum   'K2 Be1 Se1'
_cell_volume   118.65
_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  0.21  0.79  0.12  1.0
  K  K1  1  0.21  0.79  0.88  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.57  0.0  1.0

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