data_K2CaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   11.2
_cell_length_c   11.2
_cell_angle_alpha   21.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaCl
_chemical_formula_sum   'K2 Ca1 Cl1'
_cell_volume   183.73
_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  0.98  0.0  0.22  1.0
  K  K3  1  0.0  0.0  0.35  1.0
  Ca  Ca0  1  0.98  0.0  0.08  1.0
  Cl  Cl1  1  0.0  0.0  0.88  1.0

data_K2CaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.23
_cell_length_c   11.2
_cell_angle_alpha   100.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaCl
_chemical_formula_sum   'K2 Ca1 Cl1'
_cell_volume   183.73
_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  0.0  0.35  0.35  1.0
  K  K1  1  0.02  0.22  0.22  1.0
  Ca  Ca2  1  0.02  0.08  0.08  1.0
  Cl  Cl3  1  0.0  0.88  0.88  1.0

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