data_global
_chemical_name_mineral 'Vaterite'
loop_
_publ_author_name
'Le Bail A'
'Ouhenia S'
'Chateigner D'
_journal_name_full 'Powder Diffraction'
_journal_volume 26 
_journal_year 2011
_journal_page_first 16
_journal_page_last 21
_publ_section_title
;
 Microtwinning hypothesis for a more ordered vaterite model
 Note: Kamhi (1963) model, not preferred
;
_database_code_amcsd 0019141
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca C O3'
_cell_length_a 4.1304
_cell_length_b 4.1304
_cell_length_c 8.4749
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 125.213
_exptl_crystal_density_diffrn      2.655
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.00000   0.00000   0.00000   1.00000   0.02330
C   0.70740   0.41480   0.75000   0.33333   0.03356
O1   0.62420   0.24840   0.62100   0.33333   0.03356
O2   0.87930   0.75860   0.75000   0.33333   0.03356