data_KCa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   25.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2
_chemical_formula_sum   'K8 Ca16'
_cell_volume   1281.48
_cell_formula_units_Z   8
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  K16  1  0.0  0.0  0.94  1.0
  K  K17  1  0.0  0.0  0.19  1.0
  K  K18  1  0.0  0.0  0.38  1.0
  K  K19  1  0.0  0.0  0.76  1.0
  K  K20  1  0.0  0.43  0.67  1.0
  K  K21  1  0.84  0.22  0.46  1.0
  K  K22  1  0.84  0.22  0.24  1.0
  K  K23  1  0.0  0.43  0.89  1.0
  Ca  Ca0  1  0.0  0.43  0.7  1.0
  Ca  Ca1  1  0.84  0.22  0.43  1.0
  Ca  Ca2  1  0.84  0.22  0.13  1.0
  Ca  Ca3  1  0.0  0.43  1.0  1.0
  Ca  Ca4  1  0.92  0.32  0.57  1.0
  Ca  Ca5  1  0.84  0.0  0.57  1.0
  Ca  Ca6  1  0.08  0.32  0.57  1.0
  Ca  Ca7  1  0.92  0.32  0.0  1.0
  Ca  Ca8  1  0.84  0.0  0.0  1.0
  Ca  Ca9  1  0.08  0.32  0.0  1.0
  Ca  Ca10  1  0.1  0.53  0.85  1.0
  Ca  Ca11  1  0.0  0.23  0.85  1.0
  Ca  Ca12  1  0.9  0.53  0.85  1.0
  Ca  Ca13  1  0.74  0.12  0.28  1.0
  Ca  Ca14  1  0.84  0.41  0.28  1.0
  Ca  Ca15  1  0.93  0.12  0.28  1.0

data_KCa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   25.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2
_chemical_formula_sum   'K8 Ca16'
_cell_volume   1281.48
_cell_formula_units_Z   8
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  0.0  0.0  0.19  1.0
  K  K1  1  0.0  0.0  0.38  1.0
  K  K2  1  0.0  0.0  0.76  1.0
  K  K3  1  0.0  0.0  0.94  1.0
  K  K4  1  0.0  0.43  0.67  1.0
  K  K5  1  0.0  0.43  0.89  1.0
  K  K6  1  0.84  0.22  0.24  1.0
  K  K7  1  0.84  0.22  0.46  1.0
  Ca  Ca8  1  0.0  0.23  0.85  1.0
  Ca  Ca9  1  0.0  0.43  0.7  1.0
  Ca  Ca10  1  0.0  0.43  1.0  1.0
  Ca  Ca11  1  0.08  0.32  0.0  1.0
  Ca  Ca12  1  0.08  0.32  0.57  1.0
  Ca  Ca13  1  0.1  0.53  0.85  1.0
  Ca  Ca14  1  0.74  0.12  0.28  1.0
  Ca  Ca15  1  0.84  0.0  0.0  1.0
  Ca  Ca16  1  0.84  0.0  0.57  1.0
  Ca  Ca17  1  0.84  0.22  0.13  1.0
  Ca  Ca18  1  0.84  0.22  0.43  1.0
  Ca  Ca19  1  0.84  0.41  0.28  1.0
  Ca  Ca20  1  0.9  0.53  0.85  1.0
  Ca  Ca21  1  0.92  0.32  0.0  1.0
  Ca  Ca22  1  0.92  0.32  0.57  1.0
  Ca  Ca23  1  0.93  0.12  0.28  1.0

K K K K K K K K Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca
K K K K K K K K Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca 0 16 - o + 1 10 - o o 1 23 - o o 1 6 - o o 2 23 - o o 2 9 - o o 2 5 - o o 3 8 o o o 3 19 o o o 4 8 o o o 5 9 o o o 6 21 o o o 6 10 o o o 6 22 o o o 6 23 o o o 7 18 o o o 7 19 o o o 7 20 - o o 11 15 - o + 11 17 o o + 12 14 + o o 12 13 o o o 13 14 + o o 15 16 o o o 15 17 + o o 16 17 + o o 18 20 - o o 18 19 o o o 21 23 o o o 21 22 o o o 