data_global
_chemical_name_mineral 'Hatrurite'
loop_
_publ_author_name
'O'Daniel H'
'Hellner E'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1950 
_journal_year 1950
_journal_page_first 108
_journal_page_last 111
_publ_section_title
;
 Zur struktur von 3CaO*SiO2
;
_database_code_amcsd 0014729
_chemical_formula_sum 'Ca9 Si3 O15'
_cell_length_a 7.078
_cell_length_b 7.078
_cell_length_c 24.940
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1082.052
_exptl_crystal_density_diffrn      3.153
_symmetry_space_group_name_H-M 'R 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.49000  -0.49000  -0.11700   1.00000
Ca2   0.00000   0.00000  -0.11100   1.00000
Ca3  -0.49000   0.49000   0.11700   1.00000
Ca4   0.00000   0.00000   0.11100   1.00000
Ca5   0.00000   0.00000   0.66700   1.00000
Si  -0.19000   0.19000  -0.00500   1.00000
O1   0.50000  -0.50000   0.50000   1.00000
O2   0.00000   0.00000   0.50000   1.00000
O3  -0.47000   0.47000  -0.01000   1.00000
O4  -0.18000   0.18000  -0.05000   1.00000
O5  -0.18000   0.18000   0.04500   1.00000
O6   0.00000   0.00000   0.74700   1.00000
O7   0.16500  -0.16500  -0.04000   0.33330