data_global
_chemical_name_mineral 'Pyroxene'
loop_
_publ_author_name
'Molin G M'
_journal_name_full 'American Mineralogist'
_journal_volume 74 
_journal_year 1989
_journal_page_first 593
_journal_page_last 598
_publ_section_title
;
 Crystal-chemical study of cation disordering in Al-rich and Al-poor
 orthopyroxenes from spinel lherzolite xenoliths
 sample Le4A, 1050 C, 90 min
;
_database_code_amcsd 0001235
_chemical_formula_sum '(Mg.895 Fe.105) Si O3'
_cell_length_a 18.244
_cell_length_b 8.805
_cell_length_c 5.196
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 834.677
_exptl_crystal_density_diffrn      3.301
_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
Mg1   0.37590   0.65390   0.86490   0.94500
Fe1   0.37590   0.65390   0.86490   0.05500
Mg2   0.37840   0.48320   0.35820   0.84500
Fe2   0.37840   0.48320   0.35820   0.15500
SiA   0.27140   0.34170   0.04720   1.00000
SiB   0.47350   0.33730   0.80170   1.00000
O1   0.18300   0.33950   0.03520   1.00000
O2   0.31080   0.50320   0.04250   1.00000
O3   0.30260   0.22480   0.82560   1.00000
O4   0.56300   0.33830   0.80360   1.00000
O5   0.43320   0.48470   0.69080   1.00000
O6   0.44710   0.19530   0.60520   1.00000
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
Mg1 0.00910 0.00680 0.00870 0.00000 -0.00050 0.00010
Fe1 0.00910 0.00680 0.00870 0.00000 -0.00050 0.00010
Mg2 0.01280 0.01110 0.01040 -0.00160 -0.00200 -0.00020
Fe2 0.01280 0.01110 0.01040 -0.00160 -0.00200 -0.00020
SiA 0.00780 0.00690 0.00880 -0.00080 0.00030 -0.00020
SiB 0.00800 0.00750 0.00950 0.00030 -0.00040 0.00030
O1 0.00840 0.00940 0.01270 -0.00030 -0.00020 -0.00030
O2 0.01230 0.00700 0.01230 -0.00180 -0.00040 -0.00050
O3 0.01030 0.01090 0.01020 0.00000 0.00010 -0.00300
O4 0.00840 0.01010 0.01210 -0.00080 0.00030 0.00080
O5 0.01210 0.01060 0.01260 0.00110 0.00000 0.00250
O6 0.00990 0.01130 0.01430 0.00060 -0.00050 -0.00390