data_global
_chemical_name_mineral 'Newberyite'
loop_
_publ_author_name
'Abbona F'
'Boistelle R'
'Haser R'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 35 
_journal_year 1979
_journal_page_first 2514
_journal_page_last 2518
_publ_section_title
;
 Hydrogen bonding in MgHPO4*3H2O (newberyite)
;
_database_code_amcsd 0009693
_chemical_formula_sum 'Mg P 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
Mg   0.29694   0.24663   0.08620
P  -0.00899   0.13287   0.15372
O3  -0.08840   0.19960   0.25780
O4  -0.05140   0.16170   0.00980
O5   0.13920   0.15350   0.16810
O6  -0.03410  -0.01280   0.17830
O7   0.16710   0.31290  -0.06140
O8   0.25000   0.41250   0.18940
O9   0.35390   0.09240  -0.03190
H1   0.17400   0.31000  -0.16100
H2   0.08000   0.29000  -0.05300
H3   0.27800   0.48500   0.16700
H4   0.17500   0.42900   0.23200
H5   0.31300   0.08800  -0.09700
H6   0.35100  -0.00400  -0.00400
H7  -0.01600  -0.06200   0.09800