data_K2CaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.96
_cell_length_c   10.52
_cell_angle_alpha   90.0
_cell_angle_beta   92.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaCl
_chemical_formula_sum   'K2 Ca1 Cl1'
_cell_volume   161.86
_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  0.79  0.98  0.83  1.0
  K  K3  1  0.56  0.98  0.67  1.0
  Ca  Ca0  1  0.73  0.0  0.25  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_K2CaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.96
_cell_length_c   10.52
_cell_angle_alpha   90.0
_cell_angle_beta   92.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaCl
_chemical_formula_sum   'K2 Ca1 Cl1'
_cell_volume   161.86
_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  0.56  0.98  0.67  1.0
  K  K1  1  0.79  0.98  0.83  1.0
  Ca  Ca2  1  0.73  0.0  0.25  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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