data_Mg4H2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   31.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4H2O5
_chemical_formula_sum   'Mg4 H2 O5'
_cell_volume   251.01
_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
  Mg  Mg0  1  0.0  0.0  0.38  1.0
  Mg  Mg1  1  0.67  0.33  0.46  1.0
  Mg  Mg2  1  0.33  0.67  0.54  1.0
  Mg  Mg3  1  0.0  0.0  0.62  1.0
  H  H4  1  0.67  0.33  0.32  1.0
  H  H5  1  0.33  0.67  0.68  1.0
  O  O6  1  0.67  0.33  0.35  1.0
  O  O7  1  0.33  0.67  0.42  1.0
  O  O8  1  0.0  0.0  0.5  1.0
  O  O9  1  0.67  0.33  0.58  1.0
  O  O10  1  0.33  0.67  0.65  1.0

Mg Mg Mg Mg H H O O O O O 0 6 - - o 0 6 - o o 0 6 o o o 0 7 - - o 0 7 o - o 0 7 o o o 1 7 o - o 1 7 o o o 1 7 + o o 1 8 o o o 1 8 + o o 1 8 + + o 2 8 o o o 2 8 o + o 2 8 + + o 2 9 - o o 2 9 o o o 2 9 o + o 3 9 - - o 3 9 - o o 3 9 o o o 3 10 - - o 3 10 o - o 3 10 o o o 4 6 o o o 5 10 o o o 
data_Mg4H2O5
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   31.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   Mg4H2O5
_chemical_formula_sum   'Mg4 H2 O5'
_cell_volume   251.01
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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
  Mg  Mg0  2  0.0  0.0  0.38  1.0
  Mg  Mg1  2  0.33  0.67  0.54  1.0
  H  H2  2  0.33  0.67  0.68  1.0
  O  O3  2  0.33  0.67  0.42  1.0
  O  O4  2  0.33  0.67  0.65  1.0
  O  O5  1  0.0  0.0  0.5  1.0
