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 = 500 K
;
_database_code_amcsd 0001933
_chemical_formula_sum 'Ca Mn Si H O5'
_cell_length_a 5.846
_cell_length_b 7.248
_cell_length_c 8.726
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 369.736
_exptl_crystal_density_diffrn      3.667
_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   0.02100   0.37460   0.67425 ?
Mn   0.74770   0.25699  -0.00342 ?
Si   0.50960   0.62900   0.81630 ?
H   0.06000   0.57900   0.03100   0.08000
O1   0.49070   0.45310   0.93330 ?
O2   0.06760   0.70260   0.06270 ?
O3   0.27210   0.65520   0.72190 ?
O4   0.73680   0.62210   0.70720 ?
O5   0.00270   0.39330  -0.06100 ?
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 0.01560 0.01250 0.00850 0.00080 0.00040 0.00190
Mn 0.00580 0.00830 0.00590 -0.00050 0.00070 -0.00040
Si 0.00720 0.00820 0.00690 -0.00060 0.00020 0.00060
O1 0.01060 0.00950 0.00960 0.00100 0.00100 0.00170
O2 0.02300 0.01000 0.01300 0.00020 0.00100 -0.00470
O3 0.00500 0.01600 0.01100 0.00080 -0.00150 0.00090
O4 0.01200 0.01500 0.00700 0.00300 0.00100 0.00140
O5 0.00710 0.00890 0.01000 -0.00100 -0.00200 0.00050