data_KSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   129.27
_cell_angle_beta   129.27
_cell_angle_gamma   74.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSi2Se
_chemical_formula_sum   'K1 Si2 Se1'
_cell_volume   87.58
_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  0.0  0.23  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.28  0.0  0.11  1.0
  Se  Se1  1  0.0  0.28  0.11  1.0

data_KSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.31
_cell_angle_alpha   115.36
_cell_angle_beta   115.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSi2Se
_chemical_formula_sum   'K1 Si2 Se1'
_cell_volume   87.58
_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  0.77  0.0  0.77  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.89  0.0  0.16  1.0
  Se  Se3  1  0.16  0.28  0.16  1.0

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