data_9009664
_chemical_name 'Augite'
loop_
_publ_author_name
'Gualtieri A F'
_journal_name_full "Journal of Applied Crystallography"
_journal_volume 33
_journal_year 2000
_journal_page_first 267
_journal_page_last 278
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
 Locality: Napoli, Italy
;
_chemical_formula_sum 'Ca Mg.74 Fe.25 Si2 O6'
_cell_length_a 9.7504
_cell_length_b 8.9015
_cell_length_c 5.27444
_cell_angle_alpha 90
_cell_angle_beta 106.016
_cell_angle_gamma 90
_cell_volume 440.016
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Ca2   0.00000   0.29580   0.25000   1.00000   0.02500
Mg1   0.00000   0.90750   0.25000   0.74000   0.02000
Fe1   0.00000   0.90750   0.25000   0.25000   0.02000
Si   0.29010   0.08500   0.23930   1.00000   0.02400
O1   0.11280   0.09000   0.13190   1.00000   0.02900
O2   0.37200   0.24930   0.33750   1.00000   0.05700
O3   0.34510   0.02220   0.00320   1.00000   0.01500