data_global
_chemical_name_mineral 'Monticellite'
loop_
_publ_author_name
'Sharp Z D'
'Hazen R M'
'Finger L W'
_journal_name_full 'American Mineralogist'
_journal_volume 72 
_journal_year 1987
_journal_page_first 748
_journal_page_last 755
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample: P = .001 kbar
 Note: O1x changed to reproduce its bond lengths
;
_database_code_amcsd 0001096
_chemical_formula_sum 'Mg Ca Si O4'
_cell_length_a 4.821
_cell_length_b 11.105
_cell_length_c 6.381
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 341.621
_exptl_crystal_density_diffrn      3.042
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1   0.00000   0.00000   0.00000   0.01317
Ca2   0.97740   0.27710   0.25000   0.01279
Si   0.41110   0.08230   0.25000   0.01216
O1   0.73740   0.07730   0.25000   0.01482
O2   0.25230   0.44940   0.25000   0.01317
O3   0.27280   0.14700   0.04670   0.01444