data_K2Be2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.36
_cell_length_b   10.36
_cell_length_c   10.36
_cell_angle_alpha   161.64
_cell_angle_beta   161.64
_cell_angle_gamma   26.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Be2Se
_chemical_formula_sum   'K2 Be2 Se1'
_cell_volume   110.32
_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  0.19  1.0
  K  K3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.65  0.05  1.0
  Be  Be1  1  0.65  0.0  0.05  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_K2Be2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   10.36
_cell_angle_alpha   90.0
_cell_angle_beta   103.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2Be2Se
_chemical_formula_sum   'K4 Be4 Se2'
_cell_volume   220.63
_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  0.81  1.0
  K  K1  2  0.0  0.0  1.0  1.0
  Be  Be2  4  0.33  0.33  0.61  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

K K Be Be Se 0 3 - o o 0 2 o - o 0 4 o o o 0 1 o o o 1 4 o o o 2 3 - + o 