data_KCrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   6.66
_cell_angle_alpha   99.55
_cell_angle_beta   99.55
_cell_angle_gamma   36.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrFe2
_chemical_formula_sum   'K1 Cr1 Fe2'
_cell_volume   83.2
_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  K3  1  0.8  0.0  0.21  1.0
  Cr  Cr0  1  0.51  0.0  0.84  1.0
  Fe  Fe1  1  0.92  0.0  0.48  1.0
  Fe  Fe2  1  0.08  0.0  0.87  1.0

data_KCrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.63
_cell_length_c   6.66
_cell_angle_alpha   99.55
_cell_angle_beta   90.0
_cell_angle_gamma   108.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrFe2
_chemical_formula_sum   'K1 Cr1 Fe2'
_cell_volume   83.2
_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  0.2  0.79  1.0
  Cr  Cr1  1  0.0  0.49  0.16  1.0
  Fe  Fe2  1  0.0  0.08  0.52  1.0
  Fe  Fe3  1  0.0  0.92  0.13  1.0

K Cr Fe Fe
K Cr Fe Fe 0 2 o o o 1 3 o o o 1 3 + o o 