data_KCa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   138.65
_cell_angle_beta   138.65
_cell_angle_gamma   59.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Cl
_chemical_formula_sum   'K1 Ca2 Cl1'
_cell_volume   162.76
_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  0.55  0.0  0.13  1.0
  Ca  Ca0  1  0.0  0.0  0.26  1.0
  Ca  Ca1  1  0.0  0.55  0.13  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_KCa2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   7.22
_cell_angle_alpha   110.68
_cell_angle_beta   110.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Cl
_chemical_formula_sum   'K1 Ca2 Cl1'
_cell_volume   162.76
_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  0.13  0.58  0.58  1.0
  Ca  Ca1  1  0.26  0.26  0.26  1.0
  Ca  Ca2  1  0.58  0.13  0.58  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

K Ca Ca Cl