data_global
_chemical_name_mineral 'Orthopyroxene'
loop_
_publ_author_name
'Tachi T'
'Horiuchi H'
'Nagasawa H'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 24 
_journal_year 1997
_journal_page_first 463
_journal_page_last 476
_publ_section_title
;
 Structure of Cu-bearing orthopyroxene, Mg(Cu.56,Mg.44)Si2O6,
 and behavior of Cu2+ in the orthopyroxene structure
;
_database_code_amcsd 0008029
_chemical_formula_sum 'Mg1.436 Cu.564 Si2 O6'
_cell_length_a 18.221
_cell_length_b 8.890
_cell_length_c 5.2260
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 846.532
_exptl_crystal_density_diffrn      3.498
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-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_occupancy
_atom_site_U_iso_or_equiv
MgM1   0.12430   0.34740   0.38640   1.00000   0.00532
MgM2   0.12494  -0.00781   0.38130   0.43600   0.00608
CuM2   0.12494  -0.00781   0.38130   0.56400   0.00608
SiTA   0.22621  -0.16100   0.07390   1.00000   0.00367
SiTB   0.02583  -0.33740   0.28210   1.00000   0.00431
O1A   0.18560   0.33550   0.06350   1.00000   0.00659
O2A   0.18750   0.00150   0.07420   1.00000   0.00849
O3A   0.19450  -0.22820   0.34850   1.00000   0.00798
O1B   0.06370   0.15900   0.21560   1.00000   0.00557
O2B   0.06780   0.51230   0.19310   1.00000   0.00735
O3B   0.05080  -0.20560   0.07600   1.00000   0.00735
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
MgM1 0.00673 0.00320 0.00595 0.00000 -0.00019 0.00024
MgM2 0.00841 0.00348 0.00636 0.00057 0.00174 0.00108
CuM2 0.00841 0.00348 0.00636 0.00057 0.00174 0.00108
SiTA 0.00454 0.00260 0.00387 0.00066 -0.00034 -0.00024
SiTB 0.00606 0.00272 0.00401 0.00033 -0.00043 -0.00024
O1A 0.00656 0.00561 0.00719 -0.00016 0.00048 -0.00005
O2A 0.01127 0.00400 0.01024 0.00328 0.00048 0.00094
O3A 0.00875 0.00881 0.00623 0.00082 -0.00193 0.00282
O1B 0.00589 0.00480 0.00609 0.00049 -0.00048 0.00094
O2B 0.01144 0.00440 0.00623 0.00164 -0.00048 -0.00094
O3B 0.00875 0.00801 0.00512 -0.00197 0.00000 0.00330