data_global
_amcsd_formula_title 'CaNH4P3O9'
loop_
_publ_author_name
'Masse R'
'Durif A'
'Guitel J C'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 141 
_journal_year 1975
_journal_page_first 113
_journal_page_last 125
_publ_section_title
;
 Structure cristalline du trimetaphosphate CaNH4P3O9; Trimetaphosphates:
 CaKP3O9, CaCsP3O9 et CaNH4P3O9*3H2O
 Note: x(P2) adjusted to match reported bond lengths
;
_database_code_amcsd 0010771
_chemical_formula_sum 'Ca N P3 O9'
_cell_length_a 7.446
_cell_length_b 12.461
_cell_length_c 10.050
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.11
_cell_volume 932.484
_exptl_crystal_density_diffrn      2.073
_symmetry_space_group_name_H-M 'P 1 1 21/n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-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   0.24240   0.72280   0.51320   0.01507
NH4   0.22770   0.08390   0.90650   0.02660
P1   0.06620   0.16490   0.24880   0.01368
P2   0.46610   0.13270   0.24910   0.01456
P3   0.21600  -0.04360   0.28610   0.01381
O1   0.07480   0.05040   0.32180   0.01900
O2   0.27430   0.18690   0.21520   0.02913
O3   0.40330   0.01880   0.31130   0.02026
O4   0.00400   0.24670   0.34700   0.02533
O5   0.97180   0.15140   0.12100   0.03293
O6   0.55150   0.19640   0.35200   0.05319
O7   0.55250   0.11390   0.11900   0.03293
O8   0.19720  -0.06740   0.14160   0.02533
O9   0.19750  -0.12730   0.38630   0.02913
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 0.02163 0.01259 0.01126 0.00000 0.00152 0.00000
NH4 0.02949 0.02281 0.02610 0.00799 0.00265 0.00571
P1 0.01601 0.01259 0.01228 0.00188 0.00076 0.00000
P2 0.01404 0.01495 0.01433 -0.00329 -0.00038 0.00063
P3 0.02163 0.00787 0.01126 0.00094 0.00190 0.00317
O1 0.02219 0.01180 0.02200 -0.00423 0.00455 0.00508
O2 0.02078 0.02124 0.04349 0.00423 0.00796 0.01967
O3 0.01854 0.02281 0.01893 0.00329 -0.00341 0.00952
O4 0.02247 0.02911 0.02354 0.00658 0.00834 0.00508
O5 0.04269 0.02989 0.02456 0.01222 -0.01630 -0.01269
O6 0.06629 0.06372 0.03224 -0.04042 -0.02388 0.00317
O7 0.03960 0.03147 0.02661 0.00000 0.02009 0.00000
O8 0.04354 0.01573 0.01484 0.00282 -0.00569 0.00444
O9 0.03848 0.02045 0.02661 0.00094 0.00265 0.00825