data_KCaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaFe2
_chemical_formula_sum   'K1 Ca1 Fe2'
_cell_volume   94.01
_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  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.29  0.0  0.0  1.0
  Fe  Fe1  1  0.65  0.67  0.53  1.0
  Fe  Fe2  1  0.65  0.33  0.53  1.0

data_KCaFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   109.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaFe2
_chemical_formula_sum   'K1 Ca1 Fe2'
_cell_volume   94.01
_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
  Ca  Ca1  1  -0.0  0.29  0.0  1.0
  Fe  Fe2  1  0.53  0.65  0.33  1.0
  Fe  Fe3  1  0.53  0.65  0.67  1.0

K Ca Fe Fe
K Ca Fe Fe 0 1 o o o 2 3 o o o 
KCaFe2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. The K(1)-Ca(1) bond length is 1.68 Å. There is one shorter (2.66 Å) and one longer (2.77 Å) K(1)-Fe(1) bond length. There is one shorter (3.47 Å) and one longer (3.56 Å) K(1)-Fe(2) bond length. Ca(1) is bonded in a 3-coordinate geometry to one K(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. There is one shorter (3.47 Å) and one longer (3.56 Å) Ca(1)-Fe(1) bond length. There is one shorter (2.66 Å) and one longer (2.77 Å) Ca(1)-Fe(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent Ca(1), one Fe(2), and two equivalent Fe(1) atoms. The Fe(1)-Fe(2) bond length is 1.98 Å. Both Fe(1)-Fe(1) bond lengths are 3.07 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent Ca(1), one Fe(1), and two equivalent Fe(2) atoms. Both Fe(2)-Fe(2) bond lengths are 3.07 Å.