data_global
_chemical_name_mineral 'Vaterite'
loop_
_publ_author_name
'Demichelis R'
'Raiteri P'
'Gale J D'
'Dovesi R'
_journal_name_full 'CrystEngComm'
_journal_volume 14 
_journal_year 2012
_journal_page_first 44
_journal_page_last 47
_publ_section_title
;
 A new structural model for disorder in vaterite from first-principles calculations
;
_database_code_amcsd 0019871
_chemical_compound_source 'theoretical'
_chemical_formula_sum 'Ca C O3'
_cell_length_a 8.4905
_cell_length_b 6.3905
_cell_length_c 4.5026
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 244.305
_exptl_crystal_density_diffrn      2.721
_symmetry_space_group_name_H-M 'A m a 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.50000   0.00000   0.50868
C   0.25000   0.14432   0.94400
O1   0.38423   0.16589   0.07718
O2   0.25000   0.10559   0.66336