data_global
_amcsd_formula_title 'KSrScSi2O7'
loop_
_publ_author_name
'Wierzbicka-Wieczorek M'
'Kolitsch U'
'Tillmanns E'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 48 
_journal_year 2010
_journal_page_first 51
_journal_page_last 68
_publ_section_title
;
 The crystal structures of three new complex silicates of scandium
;
_database_code_amcsd 0006315
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K Sr Sc Si2 O7'
_cell_length_a 9.446
_cell_length_b 5.478
_cell_length_c 12.537
_cell_angle_alpha 90
_cell_angle_beta 104.39
_cell_angle_gamma 90
_cell_volume 628.377
_exptl_crystal_density_diffrn      3.592
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-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
_atom_site_U_iso_or_equiv
K   0.13142   0.26608   0.14338   0.01761
Sr   0.64474   0.77038   0.17439   0.01042
Sc   0.75821   0.23577   0.02377   0.00654
Si1   0.44736   0.27864   0.11681   0.00675
Si2   0.97477   0.75689   0.14277   0.00652
O1   0.35510   0.09040   0.02826   0.01100
O2   0.39680   0.55970   0.09062   0.01170
O3   0.62330   0.25300   0.13902   0.00980
O4   0.41180   0.20070   0.23541   0.01110
O5   0.08000   0.76700   0.05973   0.01130
O6   0.85910   0.53360   0.12269   0.01220
O7   0.88840   0.00980   0.15242   0.00900
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
K 0.00880 0.01350 0.03050 0.00000 0.00480 -0.00260
Sr 0.00990 0.01013 0.01154 -0.00065 0.00326 0.00098
Sc 0.00630 0.00650 0.00690 0.00015 0.00170 -0.00029
Si1 0.00650 0.00650 0.00720 -0.00010 0.00140 0.00020
Si2 0.00620 0.00660 0.00680 0.00020 0.00170 -0.00060
O1 0.01150 0.01010 0.01110 -0.00170 0.00210 -0.00100
O2 0.01020 0.01140 0.01180 0.00140 -0.00050 0.00030
O3 0.00720 0.01410 0.00840 0.00070 0.00260 0.00090
O4 0.01210 0.01400 0.00730 -0.00280 0.00270 0.00000
O5 0.01240 0.01170 0.01160 0.00090 0.00660 0.00180
O6 0.01160 0.00990 0.01530 -0.00220 0.00380 -0.00220
O7 0.01020 0.00870 0.00850 0.00280 0.00320 0.00020