data_KFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.58
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   91.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeSe2
_chemical_formula_sum   'K1 Fe1 Se2'
_cell_volume   98.29
_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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.74  0.0  0.69  1.0
  Se  Se2  1  0.9  0.79  0.19  1.0
  Se  Se3  1  0.58  0.79  0.19  1.0

data_KFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.72
_cell_length_c   7.39
_cell_angle_alpha   91.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeSe2
_chemical_formula_sum   'K1 Fe1 Se2'
_cell_volume   98.29
_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  0.0  1.0
  Fe  Fe1  1  0.0  0.26  0.31  1.0
  Se  Se2  1  0.21  0.1  0.81  1.0
  Se  Se3  1  0.21  0.42  0.81  1.0

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