data_global
_chemical_name_mineral 'Newberyite'
loop_
_publ_author_name
'Sutor D J'
_journal_name_full 'Acta Crystallographica'
_journal_volume 23 
_journal_year 1967
_journal_page_first 418
_journal_page_last 422
_publ_section_title
;
 The crystal and molecular structure of newberyite, MgHPO4*3H2O
;
_database_code_amcsd 0009313
_chemical_compound_source 'Skipton Caves, Victoria, Australia'
_chemical_formula_sum 'Mg P O7 H7'
_cell_length_a 10.215
_cell_length_b 10.681
_cell_length_c 10.014
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1092.592
_exptl_crystal_density_diffrn      2.120
_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
_atom_site_U_iso_or_equiv
Mg   0.29683   0.24666   0.08644   0.00912
P  -0.00897   0.13254   0.15364   0.00849
O3  -0.08849   0.20017   0.25682   0.01925
O4  -0.05097   0.16132   0.00892   0.01646
O5   0.14006   0.15337   0.16736   0.01406
O-H6  -0.03371  -0.01235   0.17864   0.01621
Wat7   0.16684   0.31363  -0.06051   0.02140
Wat8   0.24894   0.41417   0.18918   0.02039
Wat9   0.35504   0.09193  -0.03328   0.02736