data_global
_chemical_name_mineral 'Reinhardbraunsite'
loop_
_publ_author_name
'Kirfel A'
'Hamm H M'
'Will G'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 31 
_journal_year 1983
_journal_page_first 137
_journal_page_last 150
_publ_section_title
;
 The crystal structure of reinhardbraunsite, Ca5(SiO4)2(OH,F)2, a new mineral
 of the calcio-chondrodite type
;
_database_code_amcsd 0015696
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca5 (Si1.96 P.04) O9.26 F.97 H1.26'
_cell_length_a 11.458
_cell_length_b 5.052
_cell_length_c 8.840
_cell_angle_alpha 90
_cell_angle_beta 108.91
_cell_angle_gamma 90
_cell_volume 484.093
_exptl_crystal_density_diffrn      2.912
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-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
Cal   0.50000   0.00000   0.50000   1.00000   0.00747
Ca2   0.16945   0.00424   0.30907   1.00000   0.00671
Ca3   0.38147   0.00820   0.07791   1.00000   0.00722
Si   0.35374   0.57477   0.29738   0.98000   0.00532
P   0.35374   0.57477   0.29738   0.02000   0.00532
O1   0.48484   0.70353   0.29287   1.00000   0.00519
O2   0.24725   0.70627   0.14380   1.00000   0.00545
O3   0.33012   0.70479   0.45571   1.00000   0.00811
O4   0.35234   0.25310   0.29631   1.00000   0.00557
F   0.05421   0.25319   0.09575   0.48500   0.00443
O5   0.05421   0.25319   0.09575   0.63000   0.00545
H   0.02100   0.16900   0.04200   0.63000   0.00545
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
Cal 0.00780 0.00666 0.00673 0.00000 0.00064 0.00000
Ca2 0.00643 0.00736 0.00687 0.00111 0.00253 0.00056
Ca3 0.00821 0.00769 0.00585 -0.00019 0.00239 0.00049
Si 0.00607 0.00453 0.00521 -0.00022 0.00165 -0.00032
P 0.00607 0.00453 0.00521 -0.00022 0.00165 -0.00032
O1 0.00679 0.00921 0.00978 -0.00086 0.00344 -0.00098
O2 0.00804 0.00949 0.00741 0.00111 0.00142 0.00156
O3 0.00976 0.00771 0.00769 0.00011 0.00354 0.00051
O4 0.00988 0.00714 0.01013 0.00255 0.00340 0.00103
F 0.01565 0.02342 0.01942 0.00660 0.00684 0.01265
O5 0.01018 0.01943 0.01736 0.00394 0.00693 0.01139
H 0.01018 0.01943 0.01736 0.00394 0.00693 0.01139