data_KFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   7.52
_cell_angle_alpha   102.9
_cell_angle_beta   102.9
_cell_angle_gamma   53.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeSb2
_chemical_formula_sum   'K1 Fe1 Sb2'
_cell_volume   108.85
_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  0.89  0.0  0.64  1.0
  Sb  Sb2  1  0.31  0.0  0.55  1.0
  Sb  Sb3  1  0.47  0.0  0.73  1.0

data_KFeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.3
_cell_length_c   7.52
_cell_angle_alpha   102.9
_cell_angle_beta   90.0
_cell_angle_gamma   116.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeSb2
_chemical_formula_sum   'K1 Fe1 Sb2'
_cell_volume   108.85
_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  0.11  0.36  1.0
  Sb  Sb2  1  0.0  0.53  0.27  1.0
  Sb  Sb3  1  0.0  0.69  0.45  1.0

K Fe Sb Sb
K Fe Sb Sb 0 3 - o - 0 3 o o - 0 1 - o - 1 2 o o o 1 2 + o o 1 3 o o o 1 3 + o o 2 3 o o o 