data_K2SiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SiSe
_chemical_formula_sum   'K2 Si1 Se1'
_cell_volume   108.4
_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  0.31  0.55  1.0
  K  K1  1  0.31  0.0  0.55  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.31  0.31  0.0  1.0

data_K2SiSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2SiSe
_chemical_formula_sum   'K4 Si2 Se2'
_cell_volume   216.8
_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  4  0.15  0.15  0.55  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.31  0.0  -0.0  1.0

K K Si Se
K K Si Se 0 1 o o o 2 3 o o o 