data_global
_amcsd_formula_title 'K3Ca2(SO4)3F'
loop_
_publ_author_name
'Fayos J'
'Watkin D J'
'Perez-Mendez M'
_journal_name_full 'American Mineralogist'
_journal_volume 72 
_journal_year 1987
_journal_page_first 209
_journal_page_last 212
_publ_section_title
;
 Crystal structure of the apatite-like compound K3Ca2(SO4)3F
;
_database_code_amcsd 0001068
_chemical_formula_sum 'K3 Ca2 F S3 O12'
_cell_length_a 13.415
_cell_length_b 10.493
_cell_length_c 9.127
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1284.749
_exptl_crystal_density_diffrn      2.609
_symmetry_space_group_name_H-M 'P n 21 a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '-x,1/2+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
K1   0.57350   0.54150   0.69390   1.00000 ?
K2   0.71280   0.25000   0.34810   1.00000 ?
K3   0.77550   0.24720   0.80550   1.00000 ?
Ca1   0.57630  -0.04750   0.68970   1.00000 ?
Ca2   0.98730   0.25000   0.51280   1.00000 ?
F1   0.90300   0.27200   0.30200   1.00000   0.02100
S2   0.02700   0.23700   0.90100   0.50000   0.00800
O12   0.99400   0.28200   0.75500   0.50000   0.01900
O22   0.11400   0.15300   0.88300   0.50000   0.09900
O32   0.94700   0.16800   0.97900   0.50000   0.04900
O42   0.05300   0.35300   0.98800   0.50000   0.02600
S21   0.02500   0.26800   0.92400   0.50000   0.02700
O121   0.99100   0.21000   0.78400   0.50000   0.04800
O221   0.12600   0.31700   0.89900   0.50000   0.02300
O321   0.95800   0.37100   0.97100   0.50000   0.02000
O421   0.02800   0.16600   0.03600   0.50000   0.04200
S1   0.84100   0.53500   0.54600   1.00000   0.02500
O11   0.86100   0.39800   0.59100   1.00000   0.03500
O21   0.91300   0.61300   0.63200   1.00000   0.05900
O31   0.74400   0.57900   0.58900   1.00000   0.02700
O41   0.85700   0.57100   0.40700   1.00000   0.07400
S11   0.85300  -0.03200   0.57900   1.00000   0.01600
O111   0.85400   0.10200   0.54000   1.00000   0.03700
O211   0.93200  -0.08100   0.68000   1.00000   0.05800
O311   0.75500  -0.06100   0.65200   1.00000   0.04400
O411   0.87700  -0.10300   0.43600   1.00000   0.05800
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
K1 0.02300 0.04200 0.02700 0.01100 -0.00400 -0.02300
K2 0.01100 0.05900 0.05100 -0.00600 0.00400 0.01900
K3 0.01400 0.06300 0.06000 0.00100 0.00600 0.03100
Ca1 0.01500 0.01700 0.07000 0.00000 -0.00400 -0.01400
Ca2 0.01100 0.04500 0.03600 0.00500 -0.00200 -0.02600