data_global
_chemical_name_mineral 'Malayaite'
loop_
_publ_author_name
'Rath S'
'Kunz M'
'Miletich R'
_journal_name_full 'American Mineralogist'
_journal_volume 88 
_journal_year 2003
_journal_page_first 293
_journal_page_last 300
_publ_section_title
;
 Pressure-induced phase transition in malayaite, CaSnOSiO4
 Sample: at P = 0.0 GPa
;
_database_code_amcsd 0002981
_chemical_formula_sum 'Ca Sn Si O5'
_cell_length_a 7.1523
_cell_length_b 8.8902
_cell_length_c 6.6677
_cell_angle_alpha 90
_cell_angle_beta 113.362
_cell_angle_gamma 90
_cell_volume 389.210
_exptl_crystal_density_diffrn      4.554
_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   0.66280   0.50000   0.02500
Sn   0.50000   0.50000   0.00000   0.00900
Si   0.75000   0.68150   0.50000   0.01070
O1   0.75000   0.58700   0.00000   0.01000
O2   0.91470   0.56790   0.67600   0.01000
O3   0.37000   0.71160   0.88800   0.01000