data_KCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   7.65
_cell_angle_alpha   30.94
_cell_angle_beta   30.94
_cell_angle_gamma   30.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa
_chemical_formula_sum   'K1 Ca1'
_cell_volume   105.02
_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  K1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.92  1.0

data_KCa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.07
_cell_length_b   4.08
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   107.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCa
_chemical_formula_sum   'K2 Ca2'
_cell_volume   210.04
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.0  0.0  0.08  1.0

K Ca
K Ca 0 1 o o - 