data_global
_chemical_name_mineral 'Clinohypersthene'
loop_
_publ_author_name
'Shimobayashi N'
'Miyake A'
'Kitamura M'
'Miura E'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 28 
_journal_year 2001
_journal_page_first 591
_journal_page_last 599
_publ_section_title
;
 Molecular dynamics simulations of the phase transition
 between low-temperature and high-temperature clinoenstatites
 Sample: from Smyth and Burnham, 1972
;
_database_code_amcsd 0008601
_chemical_formula_sum 'Mg Si O3'
_cell_length_a 9.869
_cell_length_b 9.059
_cell_length_c 5.334
_cell_angle_alpha 90
_cell_angle_beta 109.91
_cell_angle_gamma 90
_cell_volume 448.374
_exptl_crystal_density_diffrn      2.974
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
MgM1   0.00000   0.90400   0.25000
MgM2   0.00000   0.26800   0.25000
SiT   0.29500   0.08400   0.26700
O1   0.12900   0.09800   0.15100
O2   0.37700   0.24000   0.35200
O3   0.34500   0.00600   0.04600