data_global
_chemical_name_mineral 'Vaterite'
loop_
_publ_author_name
'Wang J'
'Becker U'
_journal_name_full 'American Mineralogist'
_journal_volume 94 
_journal_year 2009
_journal_page_first 380
_journal_page_last 386
_publ_section_title
;
 Structure and carbonate orientation of vaterite (CaCO3)
 Note: Coordinates corrected by Wang, Sept, 2009
;
_database_code_amcsd 0004854
_chemical_compound_source 'theoretical'
_chemical_formula_sum 'Ca C O3'
_cell_length_a 7.290
_cell_length_b 7.290
_cell_length_c 25.302
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1164.503
_exptl_crystal_density_diffrn      2.569
_symmetry_space_group_name_H-M 'P 65 2 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,x-y,5/6-z'
  'x-y,x,5/6+z'
  'y,x,2/3-z'
  '-y,x-y,2/3+z'
  '-x+y,y,1/2-z'
  '-x,-y,1/2+z'
  '-x,-x+y,1/3-z'
  '-x+y,-x,1/3+z'
  '-y,-x,1/6-z'
  'y,-x+y,1/6+z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1   0.99061   0.00939   0.08333
Ca2   0.69615   0.30385   0.08333
Ca3   0.33860   0.66140   0.08333
C1   0.05054   0.37261   0.99480
C2   0.00000   0.30905   0.66667
O1   0.00000   0.13101   0.66667
O2   0.98950   0.39074   0.62171
O3   0.96481   0.28935   0.94960
O4   0.22645   0.55089   0.99617
O5   0.96346   0.28119   0.03914