data_global
_chemical_name_mineral 'Scottyite'
loop_
_publ_author_name
'Janczak J'
'Kubiak R'
'Glowiak T'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 46 
_journal_year 1990
_journal_page_first 1383
_journal_page_last 1385
_publ_section_title
;
 Structure of barium copper pyrosilicate at 300 K
;
_database_code_amcsd 0010169
_chemical_formula_sum 'Ba Cu2 Si2 O7'
_cell_length_a 6.866
_cell_length_b 13.190
_cell_length_c 6.909
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 625.697
_exptl_crystal_density_diffrn      4.592
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-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
Ba  -0.01300   0.25000   0.95700   0.00810
Cu   0.22230   0.00420   0.79360   0.00610
Si   0.00240   0.13400   0.47290   0.00510
O1   0.09660   0.25000   0.48280   0.00800
O2  -0.17180   0.13380   0.63090   0.00970
O3  -0.05890   0.11210   0.25190   0.01070
O4   0.18280   0.05970   0.53400   0.00670
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
Ba 0.00710 0.00910 0.00800 0.00000 0.00080 0.00000
Cu 0.00780 0.00480 0.00550 0.00090 -0.00200 -0.00120
Si 0.00620 0.00380 0.00520 0.00060 -0.00040 -0.00020
O1 0.00620 0.00250 0.01510 0.00000 0.00200 0.00000
O2 0.00960 0.00780 0.01070 -0.00010 0.00510 -0.00290
O3 0.01270 0.01190 0.00740 0.00310 -0.00340 -0.00470
O4 0.01020 0.00460 0.00500 0.00070 -0.00080 0.00210