data_global
_chemical_name_mineral 'Rustumite'
loop_
_publ_author_name
'Nevskii N N'
'Ilyukhin V V'
'Khaui R A'
'Belov N V'
_journal_name_full 'Soviet Physics Doklady'
_journal_volume 24 
_journal_year 1979
_journal_page_first 812
_journal_page_last 814
_publ_section_title
;
 The crystal structure of rustumite
;
_database_code_amcsd 0015606
_chemical_formula_sum 'Ca10 Si5 O20 Cl2 H2'
_cell_length_a 7.62
_cell_length_b 18.54999
_cell_length_c 15.51
_cell_angle_alpha 90
_cell_angle_beta 104.3
_cell_angle_gamma 90
_cell_volume 2124.424
_exptl_crystal_density_diffrn      2.921
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.25820   0.35200   0.24980   0.01203
Ca2   0.43990   0.30240   0.61920   0.01216
Ca3   0.57600   0.20680   0.40390   0.01203
Ca4   0.32980   0.02320   0.40170   0.01292
Ca5   0.31060   0.51480   0.39640   0.01178
Si1   0.44200   0.63190   0.56140   0.00963
Si2   0.36920   0.13400   0.56430   0.01051
Si3   0.50000   0.52760   0.25000   0.01039
O1   0.33490   0.37860   0.41610   0.01254
O2   0.47820   0.17590   0.65180   0.01216
O3   0.43180   0.05230   0.55590   0.01494
O4   0.46290   0.57600   0.15940   0.01203
O5   0.35030   0.17700   0.47250   0.01393
O6   0.37670   0.68700   0.47770   0.01330
O7   0.42360   0.32770   0.15160   0.01722
O8   0.31680   0.47780   0.24810   0.01355
O9   0.36950   0.44760   0.04290   0.01507
Cl   0.23840   0.29610   0.74580   0.01621
O-H10   0.05600   0.58810   0.35350   0.01558