data_KCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   14.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa
_chemical_formula_sum   'K2 Ca2'
_cell_volume   215.69
_cell_formula_units_Z   2
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  0.08  0.2  0.17  1.0
  K  K3  1  0.0  0.4  0.22  1.0
  Ca  Ca0  1  0.08  0.2  0.86  1.0
  Ca  Ca1  1  0.0  0.4  0.53  1.0

data_KCa
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   14.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KCa
_chemical_formula_sum   'K2 Ca2'
_cell_volume   215.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.04  0.9  0.97  1.0
  Ca  Ca1  2  0.04  0.9  0.67  1.0

K K Ca Ca