data_KFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.7
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   98.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Se
_chemical_formula_sum   'K1 Fe2 Se1'
_cell_volume   84.45
_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  0.42  0.0  0.39  1.0
  Fe  Fe0  1  0.15  0.0  0.45  1.0
  Fe  Fe1  1  0.4  0.85  0.5  1.0
  Se  Se3  1  0.73  0.85  0.62  1.0

data_KFe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.7
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   98.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Se
_chemical_formula_sum   'K1 Fe2 Se1'
_cell_volume   84.45
_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  0.42  0.0  0.39  1.0
  Fe  Fe1  1  0.15  0.0  0.45  1.0
  Fe  Fe2  1  0.4  0.85  0.5  1.0
  Se  Se3  1  0.73  0.85  0.62  1.0

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