data_KCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   6.01
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa
_chemical_formula_sum   'K2 Ca2'
_cell_volume   217.55
_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  0.0  0.0  0.2  1.0
  K  K3  1  0.04  0.0  0.7  1.0
  Ca  Ca0  1  0.0  0.0  0.28  1.0
  Ca  Ca1  1  0.04  0.0  0.61  1.0

data_KCa
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.07
_cell_length_b   6.01
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   KCa
_chemical_formula_sum   'K2 Ca2'
_cell_volume   217.55
_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, y, -z'
  4  '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  0.02  0.0  0.25  1.0
  Ca  Ca1  2  0.02  0.0  0.16  1.0

K K Ca Ca