data_K2CaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaCo
_chemical_formula_sum   'K2 Ca1 Co1'
_cell_volume   169.05
_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  0.66  0.0  0.77  1.0
  K  K3  1  0.66  0.0  0.55  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.66  1.0

data_K2CaCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaCo
_chemical_formula_sum   'K2 Ca1 Co1'
_cell_volume   169.05
_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  0.66  0.0  0.55  1.0
  K  K1  1  0.66  0.0  0.77  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.0  0.0  0.66  1.0

K K Ca Co
K K Ca Co 0 3 + o o 0 2 + o + 0 2 o o + 1 3 + o o 2 2 o + o 2 2 + o o 2 3 o o - 