data_Ca(HO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   6.17
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   103.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(HO)2
_chemical_formula_sum   'Ca4 H8 O8'
_cell_volume   198.16
_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  0.33  0.52  0.83  1.0
  Ca  Ca1  1  0.42  0.44  0.11  1.0
  Ca  Ca2  1  0.7  0.64  0.05  1.0
  Ca  Ca3  1  0.62  0.73  0.77  1.0
  H  H4  1  0.26  0.13  0.73  1.0
  H  H5  1  0.49  0.04  0.21  1.0
  H  H6  1  0.77  0.04  0.15  1.0
  H  H7  1  0.54  0.12  0.67  1.0
  H  H8  1  0.11  0.71  0.39  1.0
  H  H9  1  0.64  0.8  0.55  1.0
  H  H10  1  0.92  0.45  0.49  1.0
  H  H11  1  0.39  0.37  0.33  1.0
  O  O12  1  0.76  0.4  0.32  1.0
  O  O13  1  0.99  0.32  0.62  1.0
  O  O14  1  0.27  0.76  0.56  1.0
  O  O15  1  0.04  0.85  0.26  1.0
  O  O16  1  0.2  0.61  0.01  1.0
  O  O17  1  0.55  0.69  0.92  1.0
  O  O18  1  0.83  0.56  0.86  1.0
  O  O19  1  0.49  0.48  0.95  1.0

data_Ca(HO)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.47
_cell_length_b   6.05
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.72
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca(HO)2
_chemical_formula_sum   'Ca4 H8 O8'
_cell_volume   198.16
_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
  Ca  Ca0  2  0.1  0.83  0.14  1.0
  Ca  Ca1  2  0.18  0.11  0.06  1.0
  H  H2  2  0.02  0.73  0.54  1.0
  H  H3  2  0.12  0.61  0.21  1.0
  H  H4  2  0.26  0.21  0.46  1.0
  H  H5  2  0.4  0.55  0.87  1.0
  O  O6  2  0.03  0.99  0.11  1.0
  O  O7  2  0.25  0.38  0.82  1.0
  O  O8  2  0.31  0.92  0.98  1.0
  O  O9  2  0.47  0.68  0.74  1.0

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