data_global
_amcsd_formula_title 'CaGe2O5'
loop_
_publ_author_name
'Nemeth P'
'Leinenweber K'
'Groy T L'
'Buseck P R'
_journal_name_full 'American Mineralogist'
_journal_volume 92 
_journal_year 2007
_journal_page_first 441
_journal_page_last 443
_publ_section_title
;
 A new high-pressure CaGe2O5 polymorph with 5- and 6-coordinated germanium
;
_database_code_amcsd 0004283
_chemical_formula_sum 'Ca Ge2 O5'
_cell_length_a 7.306
_cell_length_b 8.268
_cell_length_c 5.714
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 345.160
_exptl_crystal_density_diffrn      5.105
_symmetry_space_group_name_H-M 'P b a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  'x,y,-z'
  '-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
Ca   0.13550   0.66590   0.50000   0.00620
Ge1   0.00000   0.00000   0.25331   0.00450
Ge2   0.89175   0.64576   0.00000   0.00450
O1   0.10550   0.20760   0.23890   0.00660
O2   0.00000   0.50000   0.20710   0.00740
O3   0.15670   0.94460   0.50000   0.00600
O4   0.65640   0.57190   0.00000   0.00640
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 0.00690 0.00580 0.00590 0.00060 0.00000 0.00000
Ge1 0.00550 0.00450 0.00360 -0.00010 0.00000 0.00000
Ge2 0.00450 0.00480 0.00410 -0.00010 0.00000 0.00000
O1 0.01050 0.00520 0.00410 -0.00090 -0.00010 0.00130
O2 0.00900 0.00800 0.00500 0.00190 0.00000 0.00000
O3 0.00600 0.00800 0.00400 0.00100 0.00000 0.00000
O4 0.00600 0.00900 0.00400 -0.00080 0.00000 0.00000