data_CaCr2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.43
_cell_length_c   7.12
_cell_angle_alpha   83.61
_cell_angle_beta   89.15
_cell_angle_gamma   68.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2(P2O7)2
_chemical_formula_sum   'Ca1 Cr2 P4 O14'
_cell_volume   268.56
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.71  0.78  0.4  1.0
  Cr  Cr1  1  0.97  0.94  0.42  1.0
  Cr  Cr2  1  0.9  0.88  0.67  1.0
  P  P3  1  0.55  0.07  0.85  1.0
  P  P4  1  0.26  0.72  0.27  1.0
  P  P5  1  0.18  0.78  0.37  1.0
  P  P6  1  0.63  0.03  0.71  1.0
  O  O7  1  0.27  0.21  0.45  1.0
  O  O8  1  0.67  0.6  0.58  1.0
  O  O9  1  0.59  0.03  0.39  1.0
  O  O10  1  0.18  0.76  0.79  1.0
  O  O11  1  0.95  0.6  0.93  1.0
  O  O12  1  0.83  0.19  0.09  1.0
  O  O13  1  0.56  0.15  0.24  1.0
  O  O14  1  0.22  0.71  0.85  1.0
  O  O15  1  0.32  0.11  0.26  1.0
  O  O16  1  0.61  0.48  0.88  1.0
  O  O17  1  0.2  0.62  0.29  1.0
  O  O18  1  0.77  0.23  0.85  1.0
  O  O19  1  0.7  0.61  0.26  1.0
  O  O20  1  0.57  0.17  0.73  1.0

data_CaCr2(P2O7)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.35
_cell_length_b   6.43
_cell_length_c   7.12
_cell_angle_alpha   83.61
_cell_angle_beta   89.15
_cell_angle_gamma   68.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2(P2O7)2
_chemical_formula_sum   'Ca1 Cr2 P4 O14'
_cell_volume   268.56
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.71  0.78  0.4  1.0
  Cr  Cr1  1  0.9  0.88  0.67  1.0
  Cr  Cr2  1  0.97  0.94  0.42  1.0
  P  P3  1  0.18  0.78  0.37  1.0
  P  P4  1  0.26  0.72  0.27  1.0
  P  P5  1  0.55  0.07  0.85  1.0
  P  P6  1  0.63  0.03  0.71  1.0
  O  O7  1  0.18  0.76  0.79  1.0
  O  O8  1  0.2  0.62  0.29  1.0
  O  O9  1  0.22  0.71  0.85  1.0
  O  O10  1  0.27  0.21  0.45  1.0
  O  O11  1  0.32  0.11  0.26  1.0
  O  O12  1  0.56  0.15  0.24  1.0
  O  O13  1  0.57  0.17  0.73  1.0
  O  O14  1  0.59  0.03  0.39  1.0
  O  O15  1  0.61  0.48  0.88  1.0
  O  O16  1  0.67  0.6  0.58  1.0
  O  O17  1  0.7  0.61  0.26  1.0
  O  O18  1  0.77  0.23  0.85  1.0
  O  O19  1  0.83  0.19  0.09  1.0
  O  O20  1  0.95  0.6  0.93  1.0

Ca Cr Cr P P P P O O O O O O O O O O O O O O
Ca Cr Cr P P P P O O O O O O O O O O O O O O 0 19 o o o 0 8 o o o 0 9 o + o 1 5 + o o 1 2 o o o 2 6 o + o 2 10 + o o 2 11 o o o 3 6 o o o 3 20 o o o 4 17 o o o 4 5 o o o 6 20 o o o 7 15 o o o 9 13 o o o 9 15 o o o 10 14 o o o 10 11 - o o 11 16 o o o 11 14 + o o 12 18 o o - 13 15 o o o 16 18 o o o 18 20 o o o 