data_KCaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   122.39
_cell_angle_beta   122.39
_cell_angle_gamma   85.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaFe2
_chemical_formula_sum   'K1 Ca1 Fe2'
_cell_volume   88.79
_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  0.44  0.0  0.86  1.0
  Fe  Fe1  1  0.0  0.0  0.71  1.0
  Fe  Fe2  1  0.0  0.44  0.86  1.0

data_KCaFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   5.07
_cell_angle_alpha   118.8
_cell_angle_beta   118.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaFe2
_chemical_formula_sum   'K1 Ca1 Fe2'
_cell_volume   88.79
_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  0.14  0.0  0.59  1.0
  Fe  Fe2  1  0.29  0.0  0.29  1.0
  Fe  Fe3  1  0.59  0.44  0.59  1.0

K Ca Fe Fe
K Ca Fe Fe 0 2 o o - 1 2 o o o 2 3 o o o 