data_global
_chemical_name_mineral 'Benstonite'
loop_
_publ_author_name
'Effenberger H'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_volume 136 
_journal_year 1979
_journal_page_first 326
_journal_page_last 337
_publ_section_title
;
 Kristallstruktur und chemische formel des benstonits, Ba6Ca6Mg(CO3)13
;
_database_code_amcsd 0014709
_chemical_formula_sum 'Ba6 Ca6 Mg O39 C13'
_cell_length_a 18.280
_cell_length_b 18.280
_cell_length_c 8.652
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2503.800
_exptl_crystal_density_diffrn      3.718
_symmetry_space_group_name_H-M 'R -3'
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'
  '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'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,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
_atom_site_U_iso_or_equiv
Ba   0.05330   0.17780   0.30070   1.00000 ?
Ca   0.33190   0.08600   0.02380   1.00000 ?
Mg   0.00000   0.00000   0.00000   1.00000   0.00700
O1   0.48200   0.48560   0.17240   1.00000   0.01900
O2   0.37980   0.35430   0.11800   1.00000   0.01300
O3   0.35250   0.46130   0.11850   1.00000   0.01500
O4   0.23930   0.11240   0.18170   1.00000   0.01000
O5   0.10390   0.06890   0.14140   1.00000   0.02700
O6   0.19930   0.20360   0.11010   1.00000   0.02000
O7   0.07890   0.05490   0.47490   0.50000   0.01800
C1   0.40580   0.43340   0.13980   1.00000   0.00900
C2   0.17970   0.12880   0.13760   1.00000   0.00800
C3   0.00000   0.00000   0.47850   0.50000   0.01700
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.00910 0.01040 0.01480 0.00590 0.00080 0.00060
Ca 0.00500 0.00520 0.00670 0.00300 0.00120 0.00100