data_9016547
_publ_section_title
;
 Microtwinning hypothesis for a more ordered vaterite model
 Note: Meyer (1959) model, not preferred
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              16
_journal_page_last               21
_journal_paper_doi               10.1154/1.3552994
_journal_volume                  26
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.1291
_cell_length_b                   7.1581
_cell_length_c                   8.4764
_cell_volume                     250.533
_database_code_amcsd             0019140
_exptl_crystal_density_diffrn    2.654
_[local]_cod_chemical_formula_sum_orig 'Ca C O3'
_cod_database_code               9016547
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.00000 0.00000 0.02128
C 0.07940 0.64600 0.25000 0.05446
O1 0.37220 0.58900 0.25000 0.05446
O2 -0.05520 0.66780 0.12190 0.05446
