data_global
_chemical_name_mineral 'Monticellite'
loop_
_publ_author_name
'Kimata M'
'Nishida N'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1987 
_journal_year 1987
_journal_page_first 160
_journal_page_last 170
_publ_section_title
;
 The crystal structure of Co-monticellite Ca1.255Co0.745SiO4 and
 its significance as a solid solution crystal
 Note: sample is synthetic
;
_database_code_amcsd 0014814
_chemical_formula_sum 'Ca1.255 Co.745 Si O4'
_cell_length_a 4.866
_cell_length_b 11.150
_cell_length_c 6.453
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 350.113
_exptl_crystal_density_diffrn      3.534
_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_occupancy
Ca1   0.00000   0.00000   0.00000   0.25500
Co1   0.00000   0.00000   0.00000   0.74500
Ca2   0.97936   0.27692   0.25000   1.00000
Si   0.41477   0.08390   0.25000   1.00000
O1   0.74771   0.08083   0.25000   1.00000
O2   0.23605   0.45087   0.25000   1.00000
O3   0.28073   0.15063   0.04801   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
Ca1 0.00849 0.00901 0.00850 -0.00044 0.00207 -0.00124
Co1 0.00849 0.00901 0.00850 -0.00044 0.00207 -0.00124
Ca2 0.01090 0.00756 0.00888 0.00055 0.00000 0.00000
Si 0.00794 0.00894 0.01002 0.00052 0.00000 0.00000
O1 0.00841 0.01323 0.01734 0.00019 0.00000 0.00000
O2 0.01150 0.00964 0.01656 -0.00203 0.00000 0.00000
O3 0.01381 0.01146 0.00962 0.00140 0.00183 0.00237