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 0019869
_chemical_compound_source 'theoretical'
_chemical_formula_sum 'Ca C O3'
_cell_length_a 7.1120
_cell_length_b 7.1120
_cell_length_c 25.4089
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1113.012
_exptl_crystal_density_diffrn      2.688
_symmetry_space_group_name_H-M 'P 65'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,5/6+z'
  '-y,x-y,2/3+z'
  '-x,-y,1/2+z'
  '-x+y,-x,1/3+z'
  'y,-x+y,1/6+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1   0.95661   0.97935   0.08650
Ca2   0.67921   0.31096   0.08050
Ca3   0.30019   0.62994   0.08153
C1   0.04111   0.35589   0.99496
C2   0.65885   0.61228   0.00485
C3   0.01935   0.31215   0.66700
O4   0.03599   0.14063   0.67262
O5   0.00532   0.36944   0.61897
O6   0.58087   0.59863   0.37438
O7   0.95631   0.25748   0.95143
O8   0.64138   0.66134   0.05336
O9   0.21600   0.54229   0.99401
O10   0.67527   0.44184   0.99694
O11   0.95776   0.27600   0.04054
O12   0.66170   0.72781   0.96587