data_KGaP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62
_cell_length_b   3.54
_cell_length_c   16.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaP4
_chemical_formula_sum   'K4 Ga4 P16'
_cell_volume   549.79
_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  K4  1  0.85  0.88  0.95  1.0
  K  K5  1  0.58  0.65  0.03  1.0
  K  K6  1  0.77  0.65  0.21  1.0
  K  K7  1  0.04  0.88  0.13  1.0
  Ga  Ga0  1  0.38  0.88  0.32  1.0
  Ga  Ga1  1  0.05  0.65  0.24  1.0
  Ga  Ga2  1  0.24  0.65  0.84  1.0
  Ga  Ga3  1  0.57  0.88  0.92  1.0
  P  P8  1  0.74  0.88  0.23  1.0
  P  P9  1  0.07  0.65  0.31  1.0
  P  P10  1  0.89  0.65  0.93  1.0
  P  P11  1  0.55  0.88  0.85  1.0
  P  P12  1  0.43  0.88  0.52  1.0
  P  P13  1  1.0  0.65  0.44  1.0
  P  P14  1  0.19  0.65  0.64  1.0
  P  P15  1  0.62  0.88  0.72  1.0
  P  P16  1  0.54  0.88  0.76  1.0
  P  P17  1  0.27  0.65  0.68  1.0
  P  P18  1  0.08  0.65  0.4  1.0
  P  P19  1  0.35  0.88  0.48  1.0
  P  P20  1  0.83  0.88  0.2  1.0
  P  P21  1  0.98  0.65  0.28  1.0
  P  P22  1  0.79  0.65  0.96  1.0
  P  P23  1  0.64  0.88  0.88  1.0

data_KGaP4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.54
_cell_length_b   9.62
_cell_length_c   16.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KGaP4
_chemical_formula_sum   'K4 Ga4 P16'
_cell_volume   549.79
_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  0.12  0.04  0.37  1.0
  K  K1  2  0.12  0.23  0.55  1.0
  Ga  Ga2  2  0.12  0.57  0.74  1.0
  Ga  Ga3  2  0.12  0.76  0.34  1.0
  P  P4  2  0.12  0.02  0.62  1.0
  P  P5  2  0.12  0.54  0.9  1.0
  P  P6  2  0.12  0.62  0.94  1.0
  P  P7  2  0.12  0.73  0.18  1.0
  P  P8  2  0.12  0.74  0.27  1.0
  P  P9  2  0.12  0.81  0.14  1.0
  P  P10  2  0.12  0.83  0.3  1.0
  P  P11  2  0.12  0.93  0.65  1.0

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