data_KCa(H2N)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   11.08
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   107.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa(H2N)3
_chemical_formula_sum   'K4 Ca4 H24 N12'
_cell_volume   431.68
_cell_formula_units_Z   4
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  K28  1  0.27  0.47  0.36  1.0
  K  K29  1  0.14  0.93  0.97  1.0
  K  K30  1  0.09  0.61  0.86  1.0
  K  K31  1  0.23  0.15  0.25  1.0
  Ca  Ca0  1  0.45  0.9  0.66  1.0
  Ca  Ca1  1  0.96  0.44  0.67  1.0
  Ca  Ca2  1  0.91  0.18  0.56  1.0
  Ca  Ca3  1  0.4  0.64  0.55  1.0
  H  H4  1  0.36  0.83  0.48  1.0
  H  H5  1  0.96  0.37  0.63  1.0
  H  H6  1  0.0  0.25  0.74  1.0
  H  H7  1  0.41  0.71  0.59  1.0
  H  H8  1  0.77  0.84  0.05  1.0
  H  H9  1  0.64  0.38  0.27  1.0
  H  H10  1  0.59  0.23  0.17  1.0
  H  H11  1  0.72  0.69  0.94  1.0
  H  H12  1  0.6  0.82  0.42  1.0
  H  H13  1  0.71  0.36  0.69  1.0
  H  H14  1  0.76  0.26  0.8  1.0
  H  H15  1  0.65  0.72  0.53  1.0
  H  H16  1  0.98  0.15  0.94  1.0
  H  H17  1  0.43  0.69  0.39  1.0
  H  H18  1  0.39  0.93  0.28  1.0
  H  H19  1  0.93  0.39  0.83  1.0
  H  H20  1  0.68  0.08  0.27  1.0
  H  H21  1  0.73  0.54  0.06  1.0
  H  H22  1  0.68  0.0  0.95  1.0
  H  H23  1  0.63  0.54  0.16  1.0
  H  H24  1  0.95  0.57  0.26  1.0
  H  H25  1  0.46  0.11  0.07  1.0
  H  H26  1  0.42  0.51  0.96  1.0
  H  H27  1  0.9  0.97  0.15  1.0
  N  N32  1  0.39  0.83  0.42  1.0
  N  N33  1  0.93  0.37  0.69  1.0
  N  N34  1  0.98  0.25  0.8  1.0
  N  N35  1  0.43  0.71  0.53  1.0
  N  N36  1  0.15  0.91  0.23  1.0
  N  N37  1  0.26  0.45  0.1  1.0
  N  N38  1  0.21  0.16  0.99  1.0
  N  N39  1  0.1  0.63  0.12  1.0
  N  N40  1  0.47  0.69  0.51  1.0
  N  N41  1  0.94  0.23  0.82  1.0
  N  N42  1  0.89  0.39  0.71  1.0
  N  N43  1  0.43  0.85  0.4  1.0

data_KCa(H2N)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.27
_cell_length_b   6.5
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.02
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KCa(H2N)3
_chemical_formula_sum   'K4 Ca4 H24 N12'
_cell_volume   431.68
_cell_formula_units_Z   4
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  0.41  0.25  0.07  1.0
  K  K1  2  0.46  0.36  0.39  1.0
  Ca  Ca2  2  0.23  0.95  0.64  1.0
  Ca  Ca3  2  0.28  0.06  0.9  1.0
  H  H4  2  0.0  0.34  0.46  1.0
  H  H5  2  0.03  0.08  0.82  1.0
  H  H6  2  0.04  0.33  0.16  1.0
  H  H7  2  0.05  0.45  1.0  1.0
  H  H8  2  0.08  0.19  0.72  1.0
  H  H9  2  0.09  0.44  0.31  1.0
  H  H10  2  0.22  0.54  0.43  1.0
  H  H11  2  0.25  0.22  0.85  1.0
  H  H12  2  0.27  0.65  0.03  1.0
  H  H13  2  0.27  0.02  0.83  1.0
  H  H14  2  0.3  0.33  0.61  1.0
  H  H15  2  0.32  0.13  0.71  1.0
  N  N16  2  0.21  0.1  0.85  1.0
  N  N17  2  0.25  0.08  0.83  1.0
  N  N18  2  0.25  0.21  0.69  1.0
  N  N19  2  0.29  0.19  0.71  1.0
  N  N20  2  0.42  0.51  0.09  1.0
  N  N21  2  0.47  0.62  0.37  1.0

K K K K Ca Ca Ca Ca H H H H H H H H H H H H H H H H H H H H H H H H N N N N N N N N N N N N
K K K K Ca Ca Ca Ca H H H H H H H H H H H H H H H H H H H H H H H H N N N N N N N N N N N N 0 37 o o o 1 36 o o + 2 39 o o + 3 38 o o - 4 32 o o o 4 8 o o o 5 9 o o o 5 42 o o o 5 33 o o o 6 10 + o o 6 34 o o o 7 40 o o o 7 35 o o o 7 11 o o o 8 32 o o o 9 33 o o o 10 34 - o o 11 35 o o o 12 15 o o - 12 26 o + - 12 31 o o o 13 14 o o o 13 27 o o o 14 29 o o o 14 24 o o o 15 25 o o + 16 43 o o o 16 32 o o o 16 19 o o o 17 18 o o o 17 42 o o o 17 33 o o o 18 41 o o o 18 34 o o o 19 40 o o o 19 35 o o o 20 41 o o o 20 38 + o o 21 40 o o o 22 43 o o o 22 36 o o o 23 42 o o o 24 29 o o o 25 27 o o o 25 28 o o o 26 31 o - + 27 30 o o - 28 39 + o o 29 38 o o - 30 37 o o + 31 36 + o o 32 43 o o o 33 42 o o o 34 41 o o o 35 40 o o o 