data_global
_chemical_name_mineral 'Malayaite'
loop_
_publ_author_name
'Zhang M'
'Meyer H W'
'Groat L A'
'Bismayer U'
'Salje E K H'
'Adiwidjaja G'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 26 
_journal_year 1999
_journal_page_first 546
_journal_page_last 553
_publ_section_title
;
 An infrared spectroscopic and single-crystal X-ray study
 of malayaite, CaSnSiO5
 Sample: T = 670 K
;
_database_code_amcsd 0008236
_chemical_formula_sum 'Ca Sn Si O5'
_cell_length_a 7.173
_cell_length_b 8.901
_cell_length_c 6.683
_cell_angle_alpha 90
_cell_angle_beta 113.36
_cell_angle_gamma 90
_cell_volume 391.714
_exptl_crystal_density_diffrn      4.525
_symmetry_space_group_name_H-M 'A 1 2/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '-x,1/2-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   0.25000   0.66316   0.50000   0.03270
Sn   0.50000   0.50000   0.00000   0.00870
Si   0.75000   0.68171   0.50000   0.00910
O1   0.75000   0.58610   0.00000   0.01570
O2   0.91240   0.56820   0.67520   0.01570
O3   0.37120   0.71202   0.89130   0.01460
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 0.05703 0.01036 0.01530 0.00000 -0.00186 0.00000
Sn 0.00745 0.00925 0.00906 -0.00040 0.00304 0.00067
Si 0.00942 0.00904 0.00812 0.00000 0.00281 0.00000
O1 0.00978 0.01170 0.02760 0.00000 0.00951 0.00000
O2 0.01776 0.01571 0.01132 0.00528 0.00324 0.00209
O3 0.01922 0.01193 0.01466 0.00522 0.00888 0.00155