data_calciteFig4
_audit_creation_date              2019-09-20
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'R-3C'
_symmetry_Int_Tables_number       167
_symmetry_cell_setting            trigonal
# Submission details
_publ_contact_author_address      University of Michigan
_publ_contact_author_name         Benjamin Gebarski and Udo Becker
_publ_section_journal             Geochimica et cosmochimica acta
_publ_section_title               Quantum-Mechanical Determination of the Incorporation of Pentavalent Plutonium into Carbonate and Sulfate Minerals
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  y,x,-z+1/2
  x-y,-y,-z+1/2
  -x,-x+y,-z+1/2
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  -y,-x,z+1/2
  -x+y,y,z+1/2
  x,x-y,z+1/2
  x+2/3,y+1/3,z+1/3
  -y+2/3,x-y+1/3,z+1/3
  -x+y+2/3,-x+1/3,z+1/3
  y+2/3,x+1/3,-z+5/6
  x-y+2/3,-y+1/3,-z+5/6
  -x+2/3,-x+y+1/3,-z+5/6
  -x+2/3,-y+1/3,-z+1/3
  y+2/3,-x+y+1/3,-z+1/3
  x-y+2/3,x+1/3,-z+1/3
  -y+2/3,-x+1/3,z+5/6
  -x+y+2/3,y+1/3,z+5/6
  x+2/3,x-y+1/3,z+5/6
  x+1/3,y+2/3,z+2/3
  -y+1/3,x-y+2/3,z+2/3
  -x+y+1/3,-x+2/3,z+2/3
  y+1/3,x+2/3,-z+1/6
  x-y+1/3,-y+2/3,-z+1/6
  -x+1/3,-x+y+2/3,-z+1/6
  -x+1/3,-y+2/3,-z+2/3
  y+1/3,-x+y+2/3,-z+2/3
  x-y+1/3,x+2/3,-z+2/3
  -y+1/3,-x+2/3,z+1/6
  -x+y+1/3,y+2/3,z+1/6
  x+1/3,x-y+2/3,z+1/6
_cell_length_a                    5.1665
_cell_length_b                    5.1665
_cell_length_c                    17.8578
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Ca1    Ca    0.00000   0.00000   0.00000   0.00000  Uiso   1.00
C2     C     0.00000   0.00000   0.25000   0.00000  Uiso   1.00
O3     O     0.25134   0.00000   0.25000   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C2     O3      1.299   .     A
C2     O3      1.299   2     A
C2     O3      1.299   3     A