data_KCaScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaScFe
_chemical_formula_sum   'K1 Ca1 Sc1 Fe1'
_cell_volume   98.42
_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
  Ca  Ca0  1  0.5  0.5  0.5  1.0
  Sc  Sc3  1  0.83  0.83  0.83  1.0
  Fe  Fe1  1  0.66  0.66  0.66  1.0

data_KCaScFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaScFe
_chemical_formula_sum   'K3 Ca3 Sc3 Fe3'
_cell_volume   295.26
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.5  1.0
  Sc  Sc2  3  0.0  0.0  0.17  1.0
  Fe  Fe3  3  0.0  0.0  0.34  1.0

K Ca Sc Fe
K Ca Sc Fe 0 2 - - - 1 3 o o o 2 3 o o o 
KCaScFe crystallizes in the trigonal R3m space group. K(1) is bonded to one Sc(1) and three equivalent Fe(1) atoms to form distorted KScFe3 trigonal pyramids that share  a cornercorner with one Fe(1)K3CaSc trigonal bipyramid and corners with six equivalent K(1)ScFe3 trigonal pyramids. The K(1)-Sc(1) bond length is 2.13 Å. All K(1)-Fe(1) bond lengths are 2.99 Å. Ca(1) is bonded in a distorted single-bond geometry to one Fe(1) atom. The Ca(1)-Fe(1) bond length is 2.13 Å. Sc(1) is bonded in a distorted linear geometry to one K(1) and one Fe(1) atom. The Sc(1)-Fe(1) bond length is 2.13 Å. Fe(1) is bonded to three equivalent K(1), one Ca(1), and one Sc(1) atom to form distorted FeK3CaSc trigonal bipyramids that share corners with six equivalent Fe(1)K3CaSc trigonal bipyramids and  a cornercorner with one K(1)ScFe3 trigonal pyramid.