data_global
_chemical_name_mineral 'Reinhardbraunsite'
loop_
_publ_author_name
'Kuznetsova T P'
'Nevskii N N'
'Ilyukhin V V'
'Belov N V'
_journal_name_full 'Soviet Physics Crystallography'
_journal_volume 25 
_journal_year 1980
_journal_page_first 91
_journal_page_last 92
_publ_section_title
;
 Refinement of the crystal structure of calcium chondrodite Ca5[SiO4]2(OH)2=Ca(OH)2*2Ca2SiO4
;
_database_code_amcsd 0015581
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca5 Si2 O10 H2'
_cell_length_a 8.9207
_cell_length_b 11.4481
_cell_length_c 5.0759
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 108.32
_cell_volume 492.103
_exptl_crystal_density_diffrn      2.825
_symmetry_space_group_name_H-M 'P 1 1 21/b'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2-z'
  '-x,1/2-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1   0.00000   0.00000   0.00000
Ca2   0.18750   0.33010   0.00040
Ca3   0.41850   0.11950  -0.01000
Si1   0.20060   0.14520   0.42590
O1   0.20650   0.01560   0.29460
O2   0.04420   0.16990   0.29610
O3   0.35340   0.25240   0.29840
O4   0.19960   0.14640   0.74500
O-H5   0.40060   0.44220   0.74480
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
Ca1 0.00552 0.00670 0.00467 0.00051 -0.00311 -0.00157
Ca2 0.00552 0.00521 0.00718 0.00429 -0.00115 0.00148
Ca3 0.00549 0.00730 0.00710 0.00485 0.00268 0.00008
Si1 0.00389 0.00539 0.00277 0.00345 0.00017 0.00045
O1 0.00894 0.00694 0.00752 0.00681 -0.00063 -0.00042
O2 0.00603 0.00880 0.00919 0.00760 0.00000 0.00215
O3 0.00538 0.00682 0.01017 0.00149 0.00166 0.00089
O4 0.00865 0.00945 0.00590 0.00499 0.00052 0.00190
O-H5 0.01333 0.02286 0.04294 0.05852 0.08972 0.04555