data_global
_amcsd_formula_title 'CaSi2O5'
loop_
_publ_author_name
'Kudoh Y'
'Kanzaki M'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 25 
_journal_year 1998
_journal_page_first 429
_journal_page_last 433
_publ_section_title
;
 Crystal chemical characteristics of alpha-CaSi2O5, a new high pressure
 calcium silicate with five-coordinated silicon synthesized at 1500 C and 10 GPa
;
_database_code_amcsd 0008150
_chemical_formula_sum 'Ca Si2 O5'
_cell_length_a 7.243
_cell_length_b 7.546
_cell_length_c 6.501
_cell_angle_alpha 81.43
_cell_angle_beta 84.82
_cell_angle_gamma 69.60
_cell_volume 329.031
_exptl_crystal_density_diffrn      3.558
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1  -0.45800  -0.31960   0.18200   0.00697
Ca2  -0.02900  -0.21420   0.38910   0.00798
Si1   0.50000   0.00000   0.50000   0.00557
Si2   0.00000   0.50000   0.00000   0.00570
Si3  -0.24740   0.22230   0.19930   0.00545
Si4  -0.19830  -0.07040  -0.12530   0.00456
Si5   0.31650   0.42050   0.34140   0.00532
O1   0.00270   0.09860   0.28440   0.00709
O2   0.50040   0.36690   0.17230   0.00671
O3  -0.15670  -0.25660   0.05080   0.00583
O4   0.30120  -0.38790   0.42950   0.01064
O5  -0.18820   0.41680   0.11570   0.00709
O6  -0.22430   0.12210  -0.02300   0.00912
O7  -0.10140  -0.45930  -0.25070   0.00950
O8  -0.30460   0.06650   0.37990   0.00659
O9   0.34870   0.24050  -0.47500   0.00608
O10   0.40000   0.01610   0.24470   0.00861
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
Ca1 0.00360 0.00930 0.00680 -0.00140 0.00190 -0.00110
Ca2 0.00530 0.00680 0.00950 0.00040 0.00080 0.00020
Si1 0.00300 0.00700 0.00500 -0.00080 0.00210 0.00040
Si2 0.00300 0.00900 0.00400 -0.00260 0.00200 0.00130
Si3 0.00280 0.00620 0.00510 -0.00020 0.00180 0.00170
Si4 0.00290 0.00630 0.00290 -0.00090 0.00170 0.00180
Si5 0.00200 0.00640 0.00450 0.00050 0.00180 0.00250
O1 0.00600 0.00800 0.00500 -0.00200 0.00100 0.00700
O3 0.00400 0.00700 0.00600 -0.00100 0.00400 -0.00200
O4 0.01000 0.01300 0.00900 -0.00600 0.00200 0.00200
O5 0.00100 0.00900 0.00900 0.00000 0.00400 0.00100
O6 0.01000 0.01200 0.00600 -0.00500 0.00100 0.00100
O7 0.00300 0.01400 0.00700 0.00000 -0.00100 0.00200
O8 0.00700 0.00900 0.00400 -0.00500 0.00200 0.00400
O9 0.00500 0.00700 0.00500 -0.00200 0.00500 0.00100
O10 0.00600 0.01400 0.00500 -0.00300 0.00000 0.00300