data_9006653
_chemical_name '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 = 550 K
 Note: U33 for O1 has been altered by personal communication with authors, Dec 2
;
_chemical_formula_sum 'Ca Sn Si O5'
_cell_length_a 7.166
_cell_length_b 8.903
_cell_length_c 6.678
_cell_angle_alpha 90
_cell_angle_beta 113.39
_cell_angle_gamma 90
_cell_volume 391.038
_symmetry_space_group_name_H-M 'A 1 2/a 1'
loop_
_symmetry_equiv_pos_as_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_Uiso_or_equiv
Ca   0.25000   0.66304   0.50000   0.03030
Sn   0.50000   0.50000   0.00000   0.00810
Si   0.75000   0.68153   0.50000   0.00850
O1   0.75000   0.58610   0.00000   0.01430
O2   0.91220   0.56820   0.67520   0.01500
O3   0.37160   0.71211   0.89060   0.01340