data_global
_chemical_name_mineral 'Mozartite'
loop_
_publ_author_name
'Nyfeler D'
'Hoffmann C'
'Armbruster T'
'Kunz M'
'Libowitzky E'
_journal_name_full 'American Mineralogist'
_journal_volume 82 
_journal_year 1997
_journal_page_first 841
_journal_page_last 848
_publ_section_title
;
 Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
 single-crystal X-ray, FTIR, and structure modeling study
 Sample: at T = 300 K
;
_database_code_amcsd 0001932
_chemical_formula_sum 'Ca Mn Si H O5'
_cell_length_a 5.842
_cell_length_b 7.228
_cell_length_c 8.704
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 367.535
_exptl_crystal_density_diffrn      3.689
_symmetry_space_group_name_H-M 'P 21 21 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.02190   0.37462   0.67420 ?
Mn   0.74730   0.25740  -0.00342 ?
Si   0.51020   0.63010   0.81659 ?
H   0.03000   0.58300   0.04200   0.07000
O1   0.48980   0.45350   0.93320 ?
O2   0.07160   0.70200   0.06240 ?
O3   0.27140   0.65730   0.72220 ?
O4   0.73730   0.62230   0.70680 ?
O5   0.00280   0.39440   0.93910 ?
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
Ca 0.00900 0.00720 0.00590 0.00060 0.00000 0.00160
Mn 0.00400 0.00590 0.00490 -0.00030 0.00010 -0.00040
Si 0.00370 0.00540 0.00500 0.00030 0.00000 0.00000
O1 0.00640 0.00700 0.00660 0.00030 0.00050 0.00060
O2 0.01300 0.00610 0.00920 -0.00040 0.00100 -0.00180
O3 0.00450 0.00760 0.00700 0.00040 -0.00030 0.00190
O4 0.00570 0.00890 0.00630 0.00200 0.00070 0.00080
O5 0.00420 0.00580 0.00670 0.00040 -0.00120 0.00140