data_CaNiAsHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   7.39
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiAsHO5
_chemical_formula_sum   'Ca4 Ni4 As4 H4 O20'
_cell_volume   387.22
_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
  Ca  Ca4  1  0.09  0.96  0.99  1.0
  Ca  Ca5  1  0.75  0.43  0.54  1.0
  Ca  Ca6  1  0.14  0.73  0.91  1.0
  Ca  Ca7  1  0.8  0.66  0.36  1.0
  Ni  Ni12  1  0.38  0.9  0.03  1.0
  Ni  Ni13  1  0.46  0.49  0.48  1.0
  Ni  Ni14  1  0.43  0.8  0.86  1.0
  Ni  Ni15  1  0.52  0.59  0.42  1.0
  As  As0  1  0.04  0.58  0.61  1.0
  As  As1  1  0.79  0.81  0.06  1.0
  As  As2  1  0.1  0.5  0.29  1.0
  As  As3  1  0.85  0.89  0.84  1.0
  H  H8  1  0.01  0.28  0.75  1.0
  H  H9  1  0.82  0.11  0.3  1.0
  H  H10  1  0.07  0.8  0.15  1.0
  H  H11  1  0.88  0.59  0.6  1.0
  O  O16  1  0.95  0.75  0.25  1.0
  O  O17  1  0.01  0.93  0.92  1.0
  O  O18  1  0.49  0.85  0.54  1.0
  O  O19  1  0.34  0.1  0.01  1.0
  O  O20  1  0.41  0.47  0.65  1.0
  O  O21  1  0.42  0.91  0.1  1.0
  O  O22  1  0.49  0.28  0.46  1.0
  O  O23  1  0.35  0.54  0.99  1.0
  O  O24  1  0.82  0.46  0.36  1.0
  O  O25  1  0.89  0.64  0.8  1.0
  O  O26  1  0.0  0.95  0.65  1.0
  O  O27  1  0.07  0.15  0.98  1.0
  O  O28  1  0.54  0.23  0.36  1.0
  O  O29  1  0.4  0.59  0.89  1.0
  O  O30  1  0.47  0.61  0.25  1.0
  O  O31  1  0.48  0.78  0.8  1.0
  O  O32  1  0.55  0.8  0.44  1.0
  O  O33  1  0.4  0.15  0.91  1.0
  O  O34  1  0.88  0.23  0.53  1.0
  O  O35  1  0.94  0.44  0.1  1.0

data_CaNiAsHO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.89
_cell_length_b   7.39
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiAsHO5
_chemical_formula_sum   'Ca4 Ni4 As4 H4 O20'
_cell_volume   387.22
_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
  Ca  Ca0  1  0.09  0.96  0.99  1.0
  Ca  Ca1  1  0.14  0.73  0.91  1.0
  Ca  Ca2  1  0.75  0.43  0.54  1.0
  Ca  Ca3  1  0.8  0.66  0.36  1.0
  Ni  Ni4  1  0.38  0.9  0.03  1.0
  Ni  Ni5  1  0.43  0.8  0.86  1.0
  Ni  Ni6  1  0.46  0.49  0.48  1.0
  Ni  Ni7  1  0.52  0.59  0.42  1.0
  As  As8  1  0.04  0.58  0.61  1.0
  As  As9  1  0.1  0.5  0.29  1.0
  As  As10  1  0.79  0.81  0.06  1.0
  As  As11  1  0.85  0.89  0.84  1.0
  H  H12  1  0.01  0.28  0.75  1.0
  H  H13  1  0.07  0.8  0.15  1.0
  H  H14  1  0.82  0.11  0.3  1.0
  H  H15  1  0.88  0.59  0.6  1.0
  O  O16  1  0.0  0.95  0.65  1.0
  O  O17  1  0.01  0.93  0.92  1.0
  O  O18  1  0.07  0.15  0.98  1.0
  O  O19  1  0.34  0.1  0.01  1.0
  O  O20  1  0.35  0.54  0.99  1.0
  O  O21  1  0.4  0.59  0.89  1.0
  O  O22  1  0.4  0.15  0.91  1.0
  O  O23  1  0.41  0.47  0.65  1.0
  O  O24  1  0.42  0.91  0.1  1.0
  O  O25  1  0.47  0.61  0.25  1.0
  O  O26  1  0.48  0.78  0.8  1.0
  O  O27  1  0.49  0.85  0.54  1.0
  O  O28  1  0.49  0.28  0.46  1.0
  O  O29  1  0.54  0.23  0.36  1.0
  O  O30  1  0.55  0.8  0.44  1.0
  O  O31  1  0.82  0.46  0.36  1.0
  O  O32  1  0.88  0.23  0.53  1.0
  O  O33  1  0.89  0.64  0.8  1.0
  O  O34  1  0.94  0.44  0.1  1.0
  O  O35  1  0.95  0.75  0.25  1.0

Ca Ca Ca Ca Ni Ni Ni Ni As As As As H H H H O O O O O O O O O O O O O O O O O O O O
Ca Ca Ca Ca Ni Ni Ni Ni As As As As H H H H O O O O O O O O O O O O O O O O O O O O 0 17 o o o 0 2 o o o 0 9 - o + 0 27 o + o 1 5 o o o 1 34 o o o 1 24 o o o 1 15 o o o 1 12 + o o 2 25 - o o 2 17 o o o 2 29 o o o 2 23 o o o 2 6 o o o 2 4 o o + 3 24 o o o 3 16 o o o 3 10 + o o 4 21 o o o 5 7 o o o 5 20 o o o 6 31 o o o 7 30 o o o 8 15 - o o 8 12 o o o 8 25 - o o 9 14 + o o 9 16 o o o 9 17 + o - 9 11 o o - 10 35 - o o 10 24 - o o 10 16 - o o 11 17 + o o 11 25 o o o 11 26 + o o 12 26 o - o 12 34 - o o 12 15 - o o 12 25 - o o 12 27 o o o 13 28 o o o 13 34 o o o 14 16 - o o 15 25 o o o 17 26 o o o 18 32 o o o 19 33 o o - 19 27 o o - 22 28 o o o 23 29 o o o 26 34 - + o 