data_KCaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   7.66
_cell_angle_alpha   152.65
_cell_angle_beta   152.65
_cell_angle_gamma   39.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaCo
_chemical_formula_sum   'K1 Ca1 Co1'
_cell_volume   94.66
_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  0.06  1.0
  Ca  Ca0  1  0.0  0.0  0.66  1.0
  Co  Co1  1  0.0  0.0  0.15  1.0

data_KCaCo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   109.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCaCo
_chemical_formula_sum   'K2 Ca2 Co2'
_cell_volume   189.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.06  0.0  0.06  1.0
  Ca  Ca1  2  0.16  0.5  0.66  1.0
  Co  Co2  2  0.15  0.0  0.15  1.0

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