The material described by CaCO3 crystallizes in the triclinic P-1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(14), one O(15), one O(5), one O(6), one O(9), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(13), one O(15), one O(2), one O(3), one O(5), one O(7), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(14), one O(15), one O(3), one O(8), one O(9), and two equivalent O(1) atoms. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(13), one O(8), one O(9), two equivalent O(11), and two equivalent O(2) atoms. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(14), one O(6), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(8) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(9) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(12), one O(15), and one O(4) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(5), two equivalent Ca(4), and one C(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(5), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(3), one Ca(4), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), one Ca(3), and one C(1) atom. In the sixth O site, O(6) is bonded to one Ca(2), two equivalent Ca(1), and one C(2) atom to form distorted edge-sharing OCa3C tetrahedra. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(3), two equivalent Ca(1), and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ca(3), one Ca(4), one Ca(5), and one C(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ca(2), one Ca(4), one Ca(5), and one C(4) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one C(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ca(4), two equivalent Ca(5), and one C(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(5), and one C(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), and one C(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), and one C(5) atom. is represented by the CIF file [CIF]
data_CaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.394
_cell_length_b   7.697
_cell_length_c   12.742
_cell_angle_alpha   93.771
_cell_angle_beta   98.921
_cell_angle_gamma   106.221
_symmetry_Int_Tables_number   1
_cell_volume   590.852
_cell_formula_units_Z   10
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  0.664  0.350  0.443  1.0
  Ca  Ca1  1  0.336  0.650  0.557  1.0
  Ca  Ca2  1  0.227  0.120  0.619  1.0
  Ca  Ca3  1  0.773  0.880  0.381  1.0
  Ca  Ca4  1  0.973  0.518  0.212  1.0
  Ca  Ca5  1  0.027  0.482  0.788  1.0
  Ca  Ca6  1  0.090  0.071  0.172  1.0
  Ca  Ca7  1  0.910  0.929  0.828  1.0
  Ca  Ca8  1  0.487  0.249  0.979  1.0
  Ca  Ca9  1  0.513  0.751  0.021  1.0
  C  C10  1  0.502  0.480  0.211  1.0
  C  C11  1  0.498  0.520  0.789  1.0
  C  C12  1  0.124  0.322  0.401  1.0
  C  C13  1  0.876  0.678  0.599  1.0
  C  C14  1  0.942  0.263  0.994  1.0
  C  C15  1  0.058  0.737  0.006  1.0
  C  C16  1  0.450  0.971  0.799  1.0
  C  C17  1  0.550  0.029  0.201  1.0
  C  C18  1  0.783  0.161  0.616  1.0
  C  C19  1  0.217  0.839  0.384  1.0
  O  O20  1  0.095  0.188  0.978  1.0
  O  O21  1  0.905  0.812  0.022  1.0
  O  O22  1  0.578  0.495  0.120  1.0
  O  O23  1  0.422  0.505  0.880  1.0
  O  O24  1  0.297  0.405  0.212  1.0
  O  O25  1  0.703  0.595  0.788  1.0
  O  O26  1  0.852  0.118  0.529  1.0
  O  O27  1  0.148  0.882  0.471  1.0
  O  O28  1  0.649  0.540  0.298  1.0
  O  O29  1  0.351  0.460  0.702  1.0
  O  O30  1  0.297  0.336  0.474  1.0
  O  O31  1  0.703  0.664  0.526  1.0
  O  O32  1  0.042  0.460  0.398  1.0
  O  O33  1  0.958  0.540  0.602  1.0
  O  O34  1  0.864  0.246  0.083  1.0
  O  O35  1  0.136  0.754  0.917  1.0
  O  O36  1  0.327  0.081  0.804  1.0
  O  O37  1  0.673  0.919  0.196  1.0
  O  O38  1  0.449  0.880  0.712  1.0
  O  O39  1  0.551  0.120  0.288  1.0
  O  O40  1  0.581  0.964  0.888  1.0
  O  O41  1  0.419  0.036  0.112  1.0
  O  O42  1  0.603  0.204  0.608  1.0
  O  O43  1  0.397  0.796  0.392  1.0
  O  O44  1  0.854  0.344  0.922  1.0
  O  O45  1  0.146  0.656  0.078  1.0
  O  O46  1  0.031  0.177  0.336  1.0
  O  O47  1  0.969  0.823  0.664  1.0
  O  O48  1  0.912  0.173  0.708  1.0
  O  O49  1  0.088  0.827  0.292  1.0
[/CIF]
.
The material described by CaCO3 crystallizes in the triclinic P-1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(14), one O(15), one O(5), one O(6), one O(9), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(13), one O(15), one O(2), one O(3), one O(5), one O(7), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(14), one O(15), one O(3), one O(8), one O(9), and two equivalent O(1) atoms. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(13), one O(8), one O(9), two equivalent O(11), and two equivalent O(2) atoms. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(14), one O(6), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(8) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(9) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(12), one O(15), and one O(4) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(5), two equivalent Ca(4), and one C(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(5), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(3), one Ca(4), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), one Ca(3), and one C(1) atom. In the sixth O site, O(6) is bonded to one Ca(2), two equivalent Ca(1), and one C(2) atom to form distorted edge-sharing OCa3C tetrahedra. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(3), two equivalent Ca(1), and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ca(3), one Ca(4), one Ca(5), and one C(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ca(2), one Ca(4), one Ca(5), and one C(4) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one C(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ca(4), two equivalent Ca(5), and one C(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(5), and one C(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), and one C(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), and one C(5) atom. is represented by the CIF file [CIF]
data_CaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.394
_cell_length_b   7.697
_cell_length_c   12.742
_cell_angle_alpha   93.771
_cell_angle_beta   98.921
_cell_angle_gamma   106.221
_symmetry_Int_Tables_number   1
_cell_volume   590.852
_cell_formula_units_Z   10
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  0.664  0.350  0.443  1.0
  Ca  Ca1  1  0.336  0.650  0.557  1.0
  Ca  Ca2  1  0.227  0.120  0.619  1.0
  Ca  Ca3  1  0.773  0.880  0.381  1.0
  Ca  Ca4  1  0.973  0.518  0.212  1.0
  Ca  Ca5  1  0.027  0.482  0.788  1.0
  Ca  Ca6  1  0.090  0.071  0.172  1.0
  Ca  Ca7  1  0.910  0.929  0.828  1.0
  Ca  Ca8  1  0.487  0.249  0.979  1.0
  Ca  Ca9  1  0.513  0.751  0.021  1.0
  C  C10  1  0.502  0.480  0.211  1.0
  C  C11  1  0.498  0.520  0.789  1.0
  C  C12  1  0.124  0.322  0.401  1.0
  C  C13  1  0.876  0.678  0.599  1.0
  C  C14  1  0.942  0.263  0.994  1.0
  C  C15  1  0.058  0.737  0.006  1.0
  C  C16  1  0.450  0.971  0.799  1.0
  C  C17  1  0.550  0.029  0.201  1.0
  C  C18  1  0.783  0.161  0.616  1.0
  C  C19  1  0.217  0.839  0.384  1.0
  O  O20  1  0.095  0.188  0.978  1.0
  O  O21  1  0.905  0.812  0.022  1.0
  O  O22  1  0.578  0.495  0.120  1.0
  O  O23  1  0.422  0.505  0.880  1.0
  O  O24  1  0.297  0.405  0.212  1.0
  O  O25  1  0.703  0.595  0.788  1.0
  O  O26  1  0.852  0.118  0.529  1.0
  O  O27  1  0.148  0.882  0.471  1.0
  O  O28  1  0.649  0.540  0.298  1.0
  O  O29  1  0.351  0.460  0.702  1.0
  O  O30  1  0.297  0.336  0.474  1.0
  O  O31  1  0.703  0.664  0.526  1.0
  O  O32  1  0.042  0.460  0.398  1.0
  O  O33  1  0.958  0.540  0.602  1.0
  O  O34  1  0.864  0.246  0.083  1.0
  O  O35  1  0.136  0.754  0.917  1.0
  O  O36  1  0.327  0.081  0.804  1.0
  O  O37  1  0.673  0.919  0.196  1.0
  O  O38  1  0.449  0.880  0.712  1.0
  O  O39  1  0.551  0.120  0.288  1.0
  O  O40  1  0.581  0.964  0.888  1.0
  O  O41  1  0.419  0.036  0.112  1.0
  O  O42  1  0.603  0.204  0.608  1.0
  O  O43  1  0.397  0.796  0.392  1.0
  O  O44  1  0.854  0.344  0.922  1.0
  O  O45  1  0.146  0.656  0.078  1.0
  O  O46  1  0.031  0.177  0.336  1.0
  O  O47  1  0.969  0.823  0.664  1.0
  O  O48  1  0.912  0.173  0.708  1.0
  O  O49  1  0.088  0.827  0.292  1.0
[/CIF]
.