The compound described by Ca3Mg2Fe(CO3)6 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form MgO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. Fe(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(2), one Mg(1), and one C(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one Mg(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(2), one Mg(1), and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(1), and one C(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Mg2Fe(CO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.891
_cell_length_b   6.092
_cell_length_c   12.490
_cell_angle_alpha   99.966
_cell_angle_beta   90.160
_cell_angle_gamma   113.553
_symmetry_Int_Tables_number   1
_cell_volume   334.937
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.667  0.834  0.833  1.0
  Ca  Ca1  1  0.333  0.166  0.167  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.667  0.834  0.333  1.0
  Mg  Mg4  1  0.333  0.166  0.667  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  C  C6  1  0.659  0.817  0.086  1.0
  C  C7  1  0.324  0.148  0.419  1.0
  C  C8  1  0.991  0.481  0.752  1.0
  C  C9  1  0.676  0.852  0.581  1.0
  C  C10  1  0.341  0.183  0.914  1.0
  C  C11  1  0.009  0.519  0.248  1.0
  O  O12  1  0.127  0.068  0.336  1.0
  O  O13  1  0.794  0.401  0.669  1.0
  O  O14  1  0.468  0.738  0.002  1.0
  O  O15  1  0.595  0.910  0.179  1.0
  O  O16  1  0.265  0.245  0.513  1.0
  O  O17  1  0.931  0.580  0.844  1.0
  O  O18  1  0.584  0.140  0.408  1.0
  O  O19  1  0.250  0.473  0.741  1.0
  O  O20  1  0.921  0.813  0.077  1.0
  O  O21  1  0.206  0.599  0.331  1.0
  O  O22  1  0.873  0.932  0.664  1.0
  O  O23  1  0.532  0.262  0.998  1.0
  O  O24  1  0.735  0.755  0.487  1.0
  O  O25  1  0.405  0.090  0.821  1.0
  O  O26  1  0.069  0.420  0.156  1.0
  O  O27  1  0.750  0.527  0.259  1.0
  O  O28  1  0.416  0.860  0.592  1.0
  O  O29  1  0.079  0.187  0.923  1.0
[/CIF]
.
The compound described by Ca3Mg2Fe(CO3)6 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form MgO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. Fe(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(2), one Mg(1), and one C(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one Mg(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(2), one Mg(1), and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(1), and one C(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Mg2Fe(CO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.891
_cell_length_b   6.092
_cell_length_c   12.490
_cell_angle_alpha   99.966
_cell_angle_beta   90.160
_cell_angle_gamma   113.553
_symmetry_Int_Tables_number   1
_cell_volume   334.937
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.667  0.834  0.833  1.0
  Ca  Ca1  1  0.333  0.166  0.167  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.667  0.834  0.333  1.0
  Mg  Mg4  1  0.333  0.166  0.667  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  C  C6  1  0.659  0.817  0.086  1.0
  C  C7  1  0.324  0.148  0.419  1.0
  C  C8  1  0.991  0.481  0.752  1.0
  C  C9  1  0.676  0.852  0.581  1.0
  C  C10  1  0.341  0.183  0.914  1.0
  C  C11  1  0.009  0.519  0.248  1.0
  O  O12  1  0.127  0.068  0.336  1.0
  O  O13  1  0.794  0.401  0.669  1.0
  O  O14  1  0.468  0.738  0.002  1.0
  O  O15  1  0.595  0.910  0.179  1.0
  O  O16  1  0.265  0.245  0.513  1.0
  O  O17  1  0.931  0.580  0.844  1.0
  O  O18  1  0.584  0.140  0.408  1.0
  O  O19  1  0.250  0.473  0.741  1.0
  O  O20  1  0.921  0.813  0.077  1.0
  O  O21  1  0.206  0.599  0.331  1.0
  O  O22  1  0.873  0.932  0.664  1.0
  O  O23  1  0.532  0.262  0.998  1.0
  O  O24  1  0.735  0.755  0.487  1.0
  O  O25  1  0.405  0.090  0.821  1.0
  O  O26  1  0.069  0.420  0.156  1.0
  O  O27  1  0.750  0.527  0.259  1.0
  O  O28  1  0.416  0.860  0.592  1.0
  O  O29  1  0.079  0.187  0.923  1.0
[/CIF]
.