data_KCaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66
_cell_length_b   8.15
_cell_length_c   4.13
_cell_angle_alpha   82.8
_cell_angle_beta   68.99
_cell_angle_gamma   28.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaCl
_chemical_formula_sum   'K1 Ca1 Cl1'
_cell_volume   116.03
_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  0.05  0.58  0.91  1.0
  Ca  Ca0  1  0.05  0.58  0.5  1.0
  Cl  Cl1  1  0.05  0.58  0.37  1.0

data_KCaCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   15.78
_cell_length_c   4.13
_cell_angle_alpha   90.0
_cell_angle_beta   119.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCaCl
_chemical_formula_sum   'K2 Ca2 Cl2'
_cell_volume   232.06
_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  0.41  0.5  0.96  1.0
  Ca  Ca1  2  0.5  0.0  0.55  1.0
  Cl  Cl2  2  0.37  0.0  0.43  1.0

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