data_global
_chemical_name_mineral 'Monetite'
loop_
_publ_author_name
'Catti M'
'Ferraris G'
'Filhol A'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 33 
_journal_year 1977
_journal_page_first 1223
_journal_page_last 1229
_publ_section_title
;
 Hydrogen bonding in the crystalline state. CaHPO4 (monetite),
 P-1 or P1? A novel neutron diffraction study
;
_database_code_amcsd 0009584
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca4 P4 O16 H4'
_cell_length_a 6.910
_cell_length_b 6.627
_cell_length_c 6.998
_cell_angle_alpha 96.34
_cell_angle_beta 103.82
_cell_angle_gamma 88.33
_cell_volume 309.275
_exptl_crystal_density_diffrn      2.922
_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_occupancy
Ca1   0.29470   0.43530   0.27190   1.00000
Ca2   0.17540   0.83730   0.66640   1.00000
P1   0.20770   0.37900   0.72070   1.00000
P2   0.29620   0.94360   0.20820   1.00000
O1   0.32340   0.33220   0.93730   1.00000
O2   0.35140   0.49190   0.63240   1.00000
O3   0.13900   0.18060   0.59640   1.00000
O4   0.03940   0.52280   0.74590   1.00000
O5   0.33290   0.83630   0.01680   1.00000
O6   0.45920   0.10420   0.30070   1.00000
O7   0.09940   0.06730   0.16370   1.00000
O8   0.28800   0.79170   0.35370   1.00000
H1   0.00000   0.00000   0.00000   1.00000
H2   0.46050   0.25880   0.95060   1.00000
H3   0.52930   0.11600   0.46830   0.50000
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 0.00785 0.01290 0.01203 0.00038 0.00315 -0.00329
Ca2 0.01444 0.00708 0.01152 -0.00049 0.00037 0.00214
P1 0.00543 0.00593 0.00657 0.00011 0.00202 0.00050
P2 0.00949 0.00963 0.00784 0.00226 0.00214 0.00025
O1 0.01266 0.01505 0.00696 0.00240 0.00239 0.00277
O2 0.00821 0.01138 0.01038 -0.00177 0.00354 0.00302
O3 0.01191 0.00708 0.01228 -0.00101 0.00152 -0.00176
O4 0.00734 0.00963 0.01658 0.00202 0.00404 0.00025
O5 0.01202 0.02266 0.00948 0.00443 0.00177 -0.00467
O6 0.01138 0.01697 0.02227 -0.00443 0.00163 -0.00658
O7 0.01049 0.01721 0.00999 0.00607 0.00202 0.00036
O8 0.02913 0.01582 0.02012 0.00936 0.01431 0.01075
H1 0.02393 0.03305 0.04267 0.00887 0.01456 0.00848
H2 0.02949 0.02989 0.01822 0.00038 0.00531 0.00201
H3 0.06521 0.08270 0.05914 0.04052 0.04153 0.03470