data_global
_chemical_name_mineral 'Vaterite'
loop_
_publ_author_name
'Mugnaioli E'
'Andrusenko I'
'Schuler T'
'Loges N'
'Dinnebier R E'
'Panthofer M'
'Tremel W'
'Kolb U'
_journal_name_full 'Angewandte Chemie'
_journal_volume 124 
_journal_year 2012
_journal_page_first 1
_journal_page_last 6
_publ_section_title
;
 Ab-initio-Strukturbestimmung von Vaterit mit automatischer Beugungstomographie
;
_database_code_amcsd 0019138
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca C O3'
_cell_length_a 12.170
_cell_length_b 7.120
_cell_length_c 9.470
_cell_angle_alpha 90
_cell_angle_beta 118.37
_cell_angle_gamma 90
_cell_volume 722.026
_exptl_crystal_density_diffrn      2.762
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.25000   0.25000   0.00000   0.05100
Ca2   0.07930   0.26310   0.50330   0.03600
C1   0.18370   0.39200   0.26200   0.04800
C2   0.00000   0.94700   0.25000   0.04600
O1   0.09200   0.43400   0.13200   0.09400
O2   0.20000   0.44300   0.39900   0.10100
O3   0.05700   0.85900   0.38310   0.10100
O4   0.27400   0.29200   0.26500   0.06900
O5   0.00000   0.12900   0.25000   0.07100