data_KZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   4.21
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrFe2
_chemical_formula_sum   'K1 Zr1 Fe2'
_cell_volume   70.09
_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  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.69  0.0  0.46  1.0
  Fe  Fe0  1  0.69  0.1  0.0  1.0
  Fe  Fe1  1  0.0  0.1  0.46  1.0

data_KZrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.21
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrFe2
_chemical_formula_sum   'K1 Zr1 Fe2'
_cell_volume   70.09
_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
  Zr  Zr1  1  0.69  0.0  0.46  1.0
  Fe  Fe2  1  0.0  0.1  0.46  1.0
  Fe  Fe3  1  0.69  0.1  0.0  1.0

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