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, natural
;
_database_code_amcsd 0001232
_chemical_formula_sum '(Mg.894 Fe.106) Si O3'
_cell_length_a 18.241
_cell_length_b 8.804
_cell_length_c 5.198
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 834.766
_exptl_crystal_density_diffrn      3.302
_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   0.37580   0.65400   0.86500   0.95500
Fe1   0.37580   0.65400   0.86500   0.04500
Mg2   0.37840   0.48310   0.35840   0.83300
Fe2   0.37840   0.48310   0.35840   0.16700
SiA   0.27140   0.34170   0.04720   1.00000
SiB   0.47350   0.33720   0.80170   1.00000
O1   0.18290   0.33920   0.03520   1.00000
O2   0.31080   0.50330   0.04250   1.00000
O3   0.30260   0.22510   0.82540   1.00000
O4   0.56300   0.33810   0.80390   1.00000
O5   0.43330   0.48510   0.69130   1.00000
O6   0.44700   0.19510   0.60570   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 0.00830 0.00810 0.00720 0.00010 -0.00080 0.00020
Fe1 0.00830 0.00810 0.00720 0.00010 -0.00080 0.00020
Mg2 0.01160 0.01240 0.00900 -0.00180 -0.00180 -0.00050
Fe2 0.01160 0.01240 0.00900 -0.00180 -0.00180 -0.00050
SiA 0.00690 0.00830 0.00720 -0.00070 0.00040 -0.00020
SiB 0.00740 0.00830 0.00790 0.00030 -0.00040 0.00040
O1 0.00770 0.01110 0.00980 0.00010 0.00030 0.00040
O2 0.01090 0.00870 0.01070 -0.00120 -0.00110 0.00080
O3 0.00930 0.01340 0.00910 -0.00050 0.00050 -0.00370
O4 0.00780 0.01090 0.01080 0.00010 -0.00010 0.00020
O5 0.01130 0.01170 0.01120 0.00110 0.00000 0.00190
O6 0.00920 0.01290 0.01260 0.00020 -0.00060 -0.00430