data_global
_chemical_name_mineral 'Newberyite'
loop_
_publ_author_name
'Bartl H'
'Catti M'
'Joswig W'
'Ferraris G'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 32 
_journal_year 1983
_journal_page_first 187
_journal_page_last 194
_publ_section_title
;
 Investigation of the crystal structure of newberyite, MgHPO4*3H2O, by single
 crystal neutron diffraction
;
_database_code_amcsd 0015697
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'P Mg O7 H7'
_cell_length_a 10.203
_cell_length_b 10.678
_cell_length_c 10.015
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1091.111
_exptl_crystal_density_diffrn      2.122
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P  -0.00910   0.13280   0.15360
Mg   0.29720   0.24680   0.08620
O1  -0.08810   0.19950   0.25750
O2  -0.05170   0.16150   0.01000
O3   0.13860   0.15330   0.16780
O4  -0.03370  -0.01290   0.17810
Ow1   0.16700   0.31310  -0.06160
Ow2   0.24950   0.41310   0.18950
Ow3   0.35400   0.09260  -0.03270
H1   0.17790   0.31930  -0.15730
H2   0.07990   0.27880  -0.04970
H3   0.29130   0.49350   0.17660
H4   0.16630   0.43060   0.23100
H5   0.35220   0.10690  -0.12520
H6   0.34610   0.00420  -0.02030
H7  -0.00260  -0.07000   0.10520
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
P 0.00610 0.00970 0.00890 0.00010 0.00060 0.00010
Mg 0.00590 0.01010 0.00830 -0.00040 -0.00020 0.00160
O1 0.01420 0.01840 0.01350 0.00260 0.00440 -0.00460
O2 0.01080 0.01680 0.00940 0.00380 -0.00110 -0.00080
O3 0.00670 0.01720 0.01170 -0.00280 -0.00140 0.00260
O4 0.01530 0.01050 0.01770 -0.00160 0.00570 0.00000
Ow1 0.01300 0.03100 0.01420 -0.00360 -0.00330 0.00610
Ow2 0.01600 0.01280 0.02370 0.00020 0.00670 -0.00250
Ow3 0.03500 0.01510 0.01950 -0.00030 0.00430 -0.00400
H1 0.04070 0.03710 0.02150 -0.00180 0.00100 0.00240
H2 0.01990 0.05780 0.04040 -0.00970 -0.00330 0.00790
H3 0.02930 0.02340 0.03430 -0.00520 0.00380 -0.00020
H4 0.02270 0.02900 0.03620 0.00270 0.00850 -0.00200
H5 0.07690 0.04250 0.02900 0.00420 0.00520 -0.00380
H6 0.06450 0.02480 0.04870 -0.00100 0.00310 0.00210
H7 0.02620 0.01900 0.02890 -0.00100 0.00450 -0.00110