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 = 20 C
;
_database_code_amcsd 420
_chemical_formula_sum 'Fe1.337 Mg.631 Ca.032 Si2 O6'
_cell_length_a 9.691
_cell_length_b 8.993
_cell_length_c 5.231
_cell_angle_alpha 90.0
_cell_angle_beta 108.61
_cell_angle_gamma 90.0
_cell_volume 432.051
_exptl_crystal_density_diffrn  3.743
_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
Fe1   0.2506  0.6539  0.2263  0.503  0.00431
Mg1   0.2506  0.6539  0.2263  0.497  0.00431
Fe2   0.2569  0.0154  0.223  0.834  0.00684
Mg2   0.2569  0.0154  0.223  0.134  0.00684
Ca2   0.2569  0.0154  0.223  0.032  0.00684
SiA   0.0439  0.3396  0.2894  1.0  0.00317
SiB   0.5524  0.8355  0.2377  1.0  0.00291
O1A   0.8679  0.3378  0.1812  1.0  0.00494
O2A   0.1235  0.4976  0.3354  1.0  0.00583
O3A   0.1039  0.2703  0.5929  1.0  0.00621
O1B   0.3762  0.8363  0.1332  1.0  0.00608
O2B   0.6313  0.9838  0.3822  1.0  0.00747
O3B   0.6054  0.7007  0.4724  1.0  0.00494
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
Fe1   0.00261  0.00334  0.00366  0.00059  0.00168  0.00072
Mg1   0.00261  0.00334  0.00366  0.00059  0.00168  0.00072
Fe2   0.00632  0.00747  0.00601  0.00096  0.0009  0.0002
Mg2   0.00632  0.00747  0.00601  0.00096  0.0009  0.0002
Ca2   0.00632  0.00747  0.00601  0.00096  0.0009  0.0002
SiA   0.00166  0.00395  0.00411  8e-05  0.00106  -0.00018
SiB   0.00157  0.00122  0.00398  0.00054  0.00037  -0.00151
O1A   0.00182  0.00662  0.00615  -0.00138  0.00051  0.00054
O2A   0.00444  0.00557  0.00889  -0.00339  0.00355  -0.00032
O3A   0.00511  0.00902  0.00548  -0.00167  0.00286  0.0016
O1B   0.00489  0.00473  0.00788  -0.0005  0.0009  0.00133
O2B   0.0102  0.00689  0.00632  -0.00054  0.00411  -0.00124
O3B   0.01211  0.00659  0.00622  0.00858  0.00683  0.00407