data_K2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   141.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Ca
_chemical_formula_sum   'K4 Ca2'
_cell_volume   361.97
_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  0.3  0.54  0.4  1.0
  K  K3  1  0.3  0.46  0.47  1.0
  K  K4  1  0.3  0.23  0.4  1.0
  K  K5  1  0.3  0.77  0.47  1.0
  Ca  Ca0  1  0.3  0.02  0.4  1.0
  Ca  Ca1  1  0.3  0.98  0.47  1.0

data_K2Ca
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.86
_cell_length_b   6.61
_cell_length_c   9.91
_cell_angle_alpha   109.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   K2Ca
_chemical_formula_sum   'K4 Ca2'
_cell_volume   361.97
_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  0.03  0.23  0.23  1.0
  K  K1  2  0.03  0.54  0.54  1.0
  Ca  Ca2  2  0.03  0.02  0.02  1.0

K K K K Ca Ca
K K K K Ca Ca 0 1 o o o 0 3 o o o 1 2 o o o 2 4 o o o 2 5 o - o 3 4 o + o 3 5 o o o 4 5 o - o 