data_KCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   148.67
_cell_angle_beta   127.64
_cell_angle_gamma   62.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa
_chemical_formula_sum   'K2 Ca2'
_cell_volume   217.08
_cell_formula_units_Z   2
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  0.79  0.23  1.0
  K  K3  1  0.19  0.79  0.7  1.0
  Ca  Ca0  1  0.19  0.21  0.08  1.0
  Ca  Ca1  1  0.0  0.36  0.86  1.0

data_KCa
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.38
_cell_length_b   7.15
_cell_length_c   8.1
_cell_angle_alpha   116.18
_cell_angle_beta   105.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KCa
_chemical_formula_sum   'K2 Ca2'
_cell_volume   217.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.26  0.36  1.0
  Ca  Ca1  2  0.42  0.31  0.41  1.0

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