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
;
_database_code_amcsd 0019019
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca C O3'
_cell_length_a 8.4721
_cell_length_b 7.1575
_cell_length_c 4.1265
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 250.227
_exptl_crystal_density_diffrn      2.657
_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
_atom_site_U_iso_or_equiv
Ca   0.50000   0.50000   0.00000   0.02356
C   0.25000   0.64000   0.45200   0.03952
O1   0.37950   0.67110   0.56360   0.03952
O2   0.25000   0.54320   0.19120   0.03952