data_global
_chemical_name_mineral 'Jervisite'
loop_
_publ_author_name
'Hawthorne F C'
'Grundy H D'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 29 
_journal_year 1973
_journal_page_first 2615
_journal_page_last 2616
_publ_section_title
;
 Refinement of the crystal structure of NaScSi2O6
;
_database_code_amcsd 0009492
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na Sc Si2 O6'
_cell_length_a 9.8438
_cell_length_b 9.0439
_cell_length_c 5.3540
_cell_angle_alpha 90
_cell_angle_beta 107.215
_cell_angle_gamma 90
_cell_volume 455.294
_exptl_crystal_density_diffrn      3.211
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-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
NaM2   0.00000   0.30360   0.25000   0.01659
ScM1   0.00000   0.89627   0.25000   0.00532
SiA1   0.29130   0.08731   0.24390   0.00507
O1A1   0.11820   0.07850   0.14550   0.00646
O2A1   0.35910   0.24790   0.30720   0.00887
O3A1   0.35040   0.00820   0.01790   0.00836
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
NaM2 0.02226 0.01185 0.01024 0.00000 -0.00339 0.00000
ScM1 0.00524 0.00485 0.00517 0.00000 0.00066 0.00000
SiA1 0.00457 0.00530 0.00480 -0.00069 0.00078 -0.00014
O1A1 0.00417 0.00849 0.00562 -0.00073 -0.00024 0.00066
O2A1 0.00923 0.00783 0.00918 -0.00345 0.00205 -0.00105
O3A1 0.00735 0.01032 0.00719 0.00026 0.00173 -0.00216