data_global
_chemical_name_mineral 'Clinohypersthene'
loop_
_publ_author_name
'Smyth J R'
_journal_name_full 'American Mineralogist'
_journal_volume 59 
_journal_year 1974
_journal_page_first 1069
_journal_page_last 1082
_publ_section_title
;
 The high temperature crystal chemistry of clinohypersthene
 T = 400 C
;
_database_code_amcsd 0000422
_chemical_formula_sum 'Mg.636 Fe1.332 Ca.032 Si2 O6'
_cell_length_a 9.720
_cell_length_b 9.027
_cell_length_c 5.248
_cell_angle_alpha 90
_cell_angle_beta 100.88
_cell_angle_gamma 90
_cell_volume 452.195
_exptl_crystal_density_diffrn      3.574
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+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
Mg1   0.25010   0.65290   0.22970   0.52200   0.01355
Fe1   0.25010   0.65290   0.22970   0.47800   0.01355
Fe2   0.25530   0.01460   0.22630   0.85400   0.01849
Mg2   0.25530   0.01460   0.22630   0.11400   0.01849
Ca2   0.25530   0.01460   0.22630   0.03200   0.01849
SiA   0.04420   0.33910   0.28450   1.00000   0.01127
SiB   0.55120   0.83640   0.24320   1.00000   0.01216
O1A   0.86910   0.33880   0.17480   1.00000   0.01393
O2A   0.12480   0.49260   0.34290   1.00000   0.01646
O3A   0.10190   0.26360   0.58110   1.00000   0.01520
O1B   0.37530   0.83780   0.13450   1.00000   0.01267
O2B   0.63270   0.98270   0.38120   1.00000   0.02280
O3B   0.60230   0.70810   0.48280   1.00000   0.01013
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 0.01681 0.01248 0.01610 0.00659 0.00830 0.00394
Fe1 0.01681 0.01248 0.01610 0.00659 0.00830 0.00394
Fe2 0.02246 0.01797 0.01650 0.00244 0.00409 -0.00061
Mg2 0.02246 0.01797 0.01650 0.00244 0.00409 -0.00061
Ca2 0.02246 0.01797 0.01650 0.00244 0.00409 -0.00061
SiA 0.01098 0.01497 0.01064 0.00048 0.00533 0.00071
SiB 0.01788 0.01114 0.01147 -0.00437 0.00725 -0.00141
O1A 0.02132 0.01240 0.01041 0.00615 0.00419 0.00422
O2A 0.02289 0.00781 0.02289 0.00144 0.01044 -0.00716
O3A 0.01533 0.01252 0.02245 -0.00026 0.00905 -0.00535
O1B 0.01707 0.01507 0.00907 -0.01083 0.00464 -0.00203
O2B 0.02205 0.03241 0.01635 -0.00467 0.00670 0.00973
O3B 0.03454 0.01101 0.01721 0.00432 0.01916 0.00047