data_KCaPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   7.98
_cell_angle_alpha   99.46
_cell_angle_beta   99.46
_cell_angle_gamma   95.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaPO5
_chemical_formula_sum   'K2 Ca2 P2 O10'
_cell_volume   251.01
_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  K0  1  0.85  0.34  0.0  1.0
  K  K1  1  0.85  0.66  0.0  1.0
  Ca  Ca2  1  0.88  0.92  0.87  1.0
  Ca  Ca3  1  0.88  0.08  0.87  1.0
  P  P4  1  0.4  0.0  0.0  1.0
  P  P5  1  0.36  0.0  0.74  1.0
  O  O6  1  0.75  0.69  0.52  1.0
  O  O7  1  0.75  0.31  0.52  1.0
  O  O8  1  0.01  0.31  0.22  1.0
  O  O9  1  0.01  0.69  0.22  1.0
  O  O10  1  0.53  0.0  0.46  1.0
  O  O11  1  0.23  0.0  0.28  1.0
  O  O12  1  0.9  0.0  0.54  1.0
  O  O13  1  0.86  0.0  0.2  1.0
  O  O14  1  0.35  0.0  0.88  1.0
  O  O15  1  0.4  0.0  0.86  1.0

data_KCaPO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   7.98
_cell_angle_alpha   99.46
_cell_angle_beta   99.46
_cell_angle_gamma   95.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaPO5
_chemical_formula_sum   'K2 Ca2 P2 O10'
_cell_volume   251.01
_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  K0  1  0.85  0.34  -0.0  1.0
  K  K1  1  0.85  0.66  -0.0  1.0
  Ca  Ca2  1  0.88  0.08  0.87  1.0
  Ca  Ca3  1  0.88  0.92  0.87  1.0
  P  P4  1  0.36  0.0  0.74  1.0
  P  P5  1  0.4  0.0  0.0  1.0
  O  O6  1  0.01  0.31  0.22  1.0
  O  O7  1  0.01  0.69  0.22  1.0
  O  O8  1  0.23  0.0  0.28  1.0
  O  O9  1  0.35  0.0  0.88  1.0
  O  O10  1  0.4  0.0  0.86  1.0
  O  O11  1  0.53  0.0  0.46  1.0
  O  O12  1  0.75  0.31  0.52  1.0
  O  O13  1  0.75  0.69  0.52  1.0
  O  O14  1  0.86  0.0  0.2  1.0
  O  O15  1  0.9  0.0  0.54  1.0

K K Ca Ca P P O O O O O O O O O O
K K Ca Ca P P O O O O O O O O O O 0 1 o o o 0 3 o o - 0 8 + o o 1 2 o o - 1 9 + o o 1 13 o + o 2 3 o + o 4 14 o o - 4 15 o o - 5 14 o o o 5 15 o o o 6 10 o + o 6 7 o o o 6 12 o + o 7 10 o o o 7 12 o o o 8 13 - o o 8 9 o o o 8 11 o o o 9 13 - + o 9 11 o + o 10 11 o o o 10 12 o o o 11 13 - o o 14 15 o o o 