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 = 100 K
;
_database_code_amcsd 0001931
_chemical_formula_sum 'Ca Mn Si H O5'
_cell_length_a 5.837
_cell_length_b 7.211
_cell_length_c 8.693
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 365.894
_exptl_crystal_density_diffrn      3.705
_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   0.02238   0.37501   0.67430 ?
Mn   0.74729   0.25758  -0.00353 ?
Si   0.51040   0.63076   0.81680 ?
H   0.03000   0.58300   0.03300   0.04000
O1   0.48940   0.45360   0.93380 ?
O2   0.07410   0.70060   0.06190 ?
O3   0.27080   0.65780   0.72200 ?
O4   0.73790   0.62170   0.70670 ?
O5   0.00320   0.39510  -0.06010 ?
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 0.00400 0.00350 0.00340 0.00010 0.00020 0.00080
Mn 0.00218 0.00282 0.00300 -0.00030 0.00040 -0.00010
Si 0.00230 0.00270 0.00260 -0.00060 -0.00020 0.00050
O1 0.00330 0.00400 0.00380 0.00050 0.00020 0.00010
O2 0.00610 0.00340 0.00510 -0.00020 -0.00090 -0.00150
O3 0.00250 0.00420 0.00340 0.00080 -0.00020 0.00080
O4 0.00360 0.00560 0.00340 0.00110 0.00010 0.00060
O5 0.00310 0.00380 0.00470 -0.00040 -0.00080 0.00030