data_global
_chemical_name_mineral 'Monticellite'
loop_
_publ_author_name
'Pilati T'
'Demartin F'
'Gramaccioli C M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 51 
_journal_year 1995
_journal_page_first 721
_journal_page_last 733
_publ_section_title
;
 Thermal parameters for minerals of the olivine group:
 their implication on vibrational spectra,
 thermodynamic functions and transferable force fields
;
_database_code_amcsd 0019700
_chemical_compound_source 'Crestmore, California, USA'
_chemical_formula_sum '(Mg.88 Fe.12) Ca Si O4'
_cell_length_a 11.1098
_cell_length_b 6.3894
_cell_length_c 4.8281
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 342.722
_exptl_crystal_density_diffrn      3.106
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-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   0.00000   0.00000   0.00000   0.88000
Fe1   0.00000   0.00000   0.00000   0.12000
Ca2   0.27684   0.25000  -0.02255   1.00000
Si   0.08156   0.25000   0.41098   1.00000
O1   0.07767   0.25000  -0.25430   1.00000
O2   0.44901   0.25000   0.24600   1.00000
O3   0.14753   0.04570   0.27330   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 0.00720 0.00610 0.00560 -0.00060 -0.00080 -0.00160
Fe1 0.00720 0.00610 0.00560 -0.00060 -0.00080 -0.00160
Ca2 0.00590 0.00630 0.00710 0.00000 0.00030 0.00000
Si 0.00620 0.00560 0.00430 0.00000 0.00020 0.00000
O1 0.00990 0.01010 0.00470 0.00000 -0.00030 0.00000
O2 0.00590 0.00920 0.00690 0.00000 -0.00010 0.00000
O3 0.00810 0.00680 0.00750 0.00130 0.00040 0.00020