data_9007549
_chemical_name 'Nesquehonite'
loop_
_publ_author_name
'Stephan G W'
'MacGillavry C H'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 28
_journal_year 1972
_journal_page_first 1031
_journal_page_last 1033
_publ_section_title
;
 The crystal structure of nesquehonite, MgCO3*3H2O
 Locality: synthetic
;
_chemical_formula_sum 'Mg C O6 H6'
_cell_length_a 7.7053
_cell_length_b 5.3673
_cell_length_c 12.1212
_cell_angle_alpha 90
_cell_angle_beta 90.451
_cell_angle_gamma 90
_cell_volume 501.277
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_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
Mg   0.25174   0.08872   0.15050
C   0.24393   0.13607   0.40940
O1   0.26062   0.40719   0.06257
O2   0.24408   0.20582   0.30895
O3   0.25134   0.81598   0.02076
Wat1   0.52473   0.09140   0.15257
Wat2   0.98257   0.09667   0.14691
Wat3   0.27989   0.34792   0.83847