data_global
_chemical_name_mineral 'Agrellite'
loop_
_publ_author_name
'Rozhdestvenskaya I V'
'Nikishova L V'
_journal_name_full 'Crystallography Reports'
_journal_volume 43 
_journal_year 1998
_journal_page_first 589
_journal_page_last 597
_publ_section_title
;
 Crystal structure of Na(Ca,Sr)2Si4O10F strontium agrellite from
 Yakutian charoitites: agrellite polytypes
;
_database_code_amcsd 0019049
_chemical_compound_source 'Sirenevyi Kamen deposit, Murunskii massif, Yakutia, Russia'
_chemical_formula_sum 'Ca3.46 Sr.3 Na2.1 Si8 F2 O20'
_cell_length_a 7.788
_cell_length_b 18.941
_cell_length_c 6.995
_cell_angle_alpha 90.17
_cell_angle_beta 116.78
_cell_angle_gamma 94.16
_cell_volume 918.013
_exptl_crystal_density_diffrn      2.879
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,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
Ca1A   0.00680   0.21880   0.00230   0.70000   0.02026
Sr1A   0.00680   0.21880   0.00230   0.30000   0.02026
Ca1B   0.53920   0.28420   0.02310   0.86000   0.01013
Na1B   0.53920   0.28420   0.02310   0.14000   0.01013
Ca2A   0.44910   0.72030   0.47540   0.90000   0.01089
Na2A   0.44910   0.72030   0.47540   0.10000   0.01089
Ca2B   0.99880   0.78470   0.49420   1.00000   0.02533
Si1A   0.20800   0.92870   0.37500   1.00000   0.02786
Si1B   0.30730   0.56600   0.15600   1.00000   0.01140
Si2A   0.48600   0.87530   0.21500   1.00000   0.02153
Si2B   0.02330   0.61810   0.29320   1.00000   0.00760
Si3A   0.83420   0.91070   0.66710   1.00000   0.01267
Si3B   0.67550   0.59210   0.83400   1.00000   0.02026
Si4A   0.48660   0.87930   0.76730   1.00000   0.01900
Si4B   0.02550   0.62090   0.72850   1.00000   0.01900
NaA   0.23500   0.00820   0.86800   1.03000   0.03293
NaB   0.26100   0.50350   0.62800   0.86000   0.03420
FA   0.75600   0.76070   0.13100   1.00000   0.05066
FB   0.21400   0.24380   0.37500   1.00000   0.01393
O1A   0.35900   0.93840   0.61900   1.00000   0.00887
O1B   0.18100   0.56930   0.90200   1.00000   0.03040
O2A   0.09700   0.00720   0.29300   1.00000   0.00633
O2B   0.40300   0.49600   0.19900   1.00000   0.02786
O3A   0.34800   0.93540   0.22800   1.00000   0.03926
O3B   0.16200   0.56470   0.26600   1.00000   0.01013
O4A   0.06200   0.86500   0.27700   1.00000   0.01140
O4B   0.45500   0.63660   0.22500   1.00000   0.02406
O5A   0.38600   0.79610   0.18900   1.00000   0.01140
O5B   0.10000   0.69540   0.31400   1.00000   0.00887
O6A   0.51000   0.90600   0.00900   1.00000   0.03926
O6B   0.00000   0.58880   0.50000   1.00000   0.01393
O7A   0.69800   0.89250   0.41200   1.00000   0.01773
O7B   0.82100   0.60180   0.10700   1.00000   0.02406
O8A   0.02100   0.87220   0.76100   1.00000   0.02533
O8B   0.49600   0.63760   0.74800   1.00000   0.01267
O9A   0.70300   0.89300   0.79300   1.00000   0.00887
O9B   0.81400   0.59600   0.71300   1.00000   0.07219
O10A   0.40600   0.80200   0.69800   1.00000   0.02026
O1OB   0.11400   0.70160   0.78500   1.00000   0.00545