data_global
_chemical_name_mineral 'Carlhintzeite'
loop_
_publ_author_name
'Kampf A R'
'Colombo F'
'Gonzalez del Tanago J'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 74 
_journal_year 2010
_journal_page_first 623
_journal_page_last 632
_publ_section_title
;
 Carlhintzeite, Ca2AlF7*H2O, from the Gigante granitic pegmatite,
 Cordoba province, Argentina: description and crystal structure
;
_database_code_amcsd 0017800
_chemical_compound_source 'Gigante pegmatite, Punilla Department, Cordoba Province, Argentina'
_chemical_formula_sum 'Ca2 Al F7 O H2'
_cell_length_a 9.4227
_cell_length_b 6.9670
_cell_length_c 9.2671
_cell_angle_alpha 90.974
_cell_angle_beta 104.802
_cell_angle_gamma 90.026
_cell_volume 588.085
_exptl_crystal_density_diffrn      2.916
_symmetry_space_group_name_H-M 'C -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,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   0.58447   0.99988   0.35406   0.01240
Ca2   0.15860   0.00061   0.20308   0.01320
Al1   0.50000   0.00000   0.00000   0.01180
Al2   0.00000   0.00000   0.50000   0.01040
F1   0.38300   0.02930   0.12420   0.02340
F2   0.61950   0.17940   0.11430   0.01920
F3   0.60200   0.82080   0.12470   0.01780
F4   0.82510   0.00120   0.36950   0.02190
F5   0.56540   0.67600   0.38780   0.01690
F6   0.56260   0.32320   0.38210   0.01750
F7   0.35640   0.99340   0.39630   0.01860
OWat   0.89270   0.98240   0.08680   0.02240
H1   0.85200   0.09100   0.10400   0.05000
H2   0.84500   0.88200   0.10800   0.05000
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 0.01110 0.01420 0.01210 0.00010 0.00350 0.00030
Ca2 0.01110 0.01560 0.01250 0.00040 0.00240 0.00090
Al1 0.01200 0.01530 0.00820 -0.00040 0.00280 0.00010
Al2 0.00820 0.01370 0.00960 0.00090 0.00280 0.00090
F1 0.01660 0.04130 0.01360 -0.00040 0.00630 0.00000
F2 0.01870 0.01800 0.01870 -0.00010 0.00100 -0.00200
F3 0.02260 0.01370 0.01450 0.00130 0.00020 0.00080
F4 0.00990 0.04010 0.01470 0.00160 0.00150 0.00150
F5 0.02350 0.01360 0.01730 -0.00090 0.01190 0.00150
F6 0.02350 0.01580 0.01620 -0.00050 0.01060 -0.00030
F7 0.01110 0.03230 0.01220 0.00010 0.00240 0.00180
OWat 0.01610 0.03320 0.01760 -0.00010 0.00360 0.00190