data_KSiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   5.52
_cell_angle_alpha   95.48
_cell_angle_beta   95.48
_cell_angle_gamma   30.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSiSe2
_chemical_formula_sum   'K1 Si1 Se2'
_cell_volume   124.49
_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  0.64  0.0  0.48  1.0
  Si  Si3  1  0.58  0.0  0.58  1.0
  Se  Se1  1  0.14  0.0  0.25  1.0
  Se  Se2  1  0.31  0.0  0.93  1.0

data_KSiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.52
_cell_length_c   6.73
_cell_angle_alpha   95.48
_cell_angle_beta   105.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSiSe2
_chemical_formula_sum   'K1 Si1 Se2'
_cell_volume   124.49
_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  0.48  0.64  1.0
  Si  Si1  1  0.0  0.58  0.58  1.0
  Se  Se2  1  0.0  0.25  0.14  1.0
  Se  Se3  1  0.0  0.93  0.31  1.0

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