data_global
_amcsd_formula_title 'CaMo5O8'
loop_
_publ_author_name
'Gougeon P'
'Gall P'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 58 
_journal_year 2002
_journal_page_first i65
_journal_page_last i67
_publ_section_title
;
 CaMo5O8
;
_database_code_amcsd 0010380
_chemical_formula_sum 'Ca Mo5 O8'
_cell_length_a 7.550
_cell_length_b 9.068
_cell_length_c 9.983
_cell_angle_alpha 90
_cell_angle_beta 110.07
_cell_angle_gamma 90
_cell_volume 641.966
_exptl_crystal_density_diffrn      6.702
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+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
_atom_site_U_iso_or_equiv
Ca   0.26502   0.50520   0.52649   0.01094
Mo1   0.61063  -0.11555   0.48386   0.00331
Mo2   0.38311  -0.11560   0.68223   0.00319
Mo3   0.17729  -0.12651   0.38673   0.00322
Mo4   0.81176  -0.13391   0.30011   0.00319
Mo5   0.00045  -0.12368   0.58644   0.00299
O1   0.39940   0.00790   0.84170   0.00440
O2   0.00730  -0.22120   0.93610   0.00440
O3  -0.01330   0.00070   0.23660   0.00490
O4   0.40090  -0.25320   0.02050   0.00470
O5   0.80110  -0.24580   0.11750   0.00560
O6   0.20550  -0.24690   0.21700   0.00540
O7   0.60660  -0.23390   0.83090   0.00510
O8   0.38420  -0.00140   0.33260   0.00550
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 0.00990 0.01140 0.01040 -0.00030 0.00210 0.00090
Mo1 0.00338 0.00300 0.00351 -0.00028 0.00116 0.00004
Mo2 0.00314 0.00313 0.00320 0.00024 0.00094 0.00026
Mo3 0.00326 0.00292 0.00367 0.00013 0.00145 -0.00013
Mo4 0.00375 0.00313 0.00276 0.00015 0.00123 -0.00013
Mo5 0.00334 0.00263 0.00282 -0.00018 0.00085 0.00018
O1 0.00440 0.00480 0.00220 0.00170 -0.00100 0.00020
O2 0.00450 0.00600 0.00200 0.00110 0.00020 0.00140
O3 0.00650 0.00380 0.00600 0.00070 0.00410 0.00160
O4 0.00330 0.00470 0.00610 0.00050 0.00150 0.00140
O5 0.00530 0.00580 0.00590 -0.00060 0.00230 -0.00200
O6 0.00570 0.00630 0.00410 -0.00020 0.00180 -0.00150
O7 0.00470 0.00570 0.00390 0.00230 0.00020 0.00050
O8 0.00670 0.00460 0.00690 -0.00100 0.00440 0.00080