data_KCa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   3.83
_cell_length_c   10.44
_cell_angle_alpha   90.0
_cell_angle_beta   100.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Cl
_chemical_formula_sum   'K1 Ca2 Cl1'
_cell_volume   157.66
_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  K3  1  0.29  0.91  0.29  1.0
  Ca  Ca0  1  0.24  0.0  0.01  1.0
  Ca  Ca1  1  0.26  0.91  0.26  1.0
  Cl  Cl2  1  0.29  0.0  0.05  1.0

data_KCa2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.02
_cell_length_c   10.44
_cell_angle_alpha   100.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Cl
_chemical_formula_sum   'K1 Ca2 Cl1'
_cell_volume   157.66
_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  0.09  0.71  0.71  1.0
  Ca  Ca1  1  0.0  0.76  0.99  1.0
  Ca  Ca2  1  0.09  0.74  0.74  1.0
  Cl  Cl3  1  0.0  0.71  0.95  1.0

K Ca Ca Cl