data_global
_amcsd_formula_title 'CaSi2O5'
loop_
_publ_author_name
'Angel R J'
_journal_name_full 'American Mineralogist'
_journal_volume 82 
_journal_year 1997
_journal_page_first 836
_journal_page_last 839
_publ_section_title
;
 Transformation of fivefold-coordinated silicon to octahedral silicon in calcium
 silicate, CaSi2O5
;
_database_code_amcsd 0001930
_chemical_formula_sum 'Ca Si2 O5'
_cell_length_a 6.5430
_cell_length_b 8.3918
_cell_length_c 6.3416
_cell_angle_alpha 90
_cell_angle_beta 113.175
_cell_angle_gamma 90
_cell_volume 320.104
_exptl_crystal_density_diffrn      3.657
_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,1/2-y,z'
  '1/2+x,-y,1/2+z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,1/2-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.25000   0.42059   0.25000
SiVI   0.50000   0.25000   0.75000
SiIV   0.75000   0.43657   0.25000
O1   0.75000   0.30900   0.75000
O2   0.91420   0.31780   0.44770
O3   0.39580   0.45000   0.65310
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 0.01540 0.00928 0.01343 0.00000 0.00195 0.00000
SiVI 0.01100 0.00892 0.01240 0.00000 0.00302 0.00025
SiIV 0.01100 0.00928 0.01050 0.01560 0.00000 0.00347
O1 0.00953 0.01035 0.01601 0.00000 0.00391 0.00000
O2 0.01466 0.01142 0.01360 0.00051 0.00320 -0.00025
O3 0.01283 0.01035 0.01068 0.00026 0.00213 -0.00050