data_global
_chemical_name_mineral 'Scottyite'
loop_
_publ_author_name
'Yang H'
'Downs R T'
'Evans S H'
'Pinch W W'
_journal_name_full 'American Mineralogist'
_journal_volume 98 
_journal_year 2013
_journal_page_first 478
_journal_page_last 484
_publ_section_title
;
 Scottyite, the natural analog of synthetic BaCu2Si2O7,
 a new mineral from the Wessels mine, Kalahari Manganese Fields, South Africa
;
_database_code_amcsd 0019774
_chemical_compound_source 'Wessels mine, Kalahari Manganese Fields, South Africa'
_chemical_formula_sum 'Ba Cu2 Si2 O7'
_cell_length_a 6.8556
_cell_length_b 13.1725
_cell_length_c 6.8901
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 622.213
_exptl_crystal_density_diffrn      4.618
_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   0.01303   0.25000   0.45688   0.00970
Cu   0.27762   0.00417   0.20631   0.00714
Si   0.49765   0.13406   0.52716   0.00570
O1   0.40440   0.25000   0.51670   0.00870
O2   0.17250   0.13370   0.13060   0.01040
O3   0.55900   0.11210   0.74860   0.01110
O4   0.31730   0.05960   0.46580   0.00780
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 0.00890 0.01080 0.00950 0.00000 -0.00080 0.00000
Cu 0.00890 0.00570 0.00680 0.00140 -0.00230 -0.00080
Si 0.00660 0.00470 0.00570 0.00039 0.00040 0.00000
O1 0.00840 0.00570 0.01200 0.00000 -0.00040 0.00000
O2 0.01220 0.00680 0.01220 0.00220 -0.00530 -0.00030
O3 0.01520 0.00980 0.00830 0.00480 -0.00310 -0.00170
O4 0.01050 0.00760 0.00530 -0.00220 0.00070 -0.00100