The material described by CaCO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(2), two equivalent Ca(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(2) atom. is represented by the CIF card [CIF]
data_CaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.207
_cell_length_b   6.436
_cell_length_c   6.432
_cell_angle_alpha   93.838
_cell_angle_beta   106.719
_cell_angle_gamma   106.175
_symmetry_Int_Tables_number   1
_cell_volume   233.296
_cell_formula_units_Z   4
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  0.950  0.221  0.308  1.0
  Ca  Ca1  1  0.050  0.779  0.692  1.0
  Ca  Ca2  1  0.457  0.669  0.235  1.0
  Ca  Ca3  1  0.543  0.331  0.765  1.0
  C  C4  1  0.512  0.778  0.741  1.0
  C  C5  1  0.488  0.222  0.259  1.0
  C  C6  1  0.983  0.266  0.770  1.0
  C  C7  1  0.017  0.734  0.230  1.0
  O  O8  1  0.585  0.362  0.149  1.0
  O  O9  1  0.415  0.638  0.851  1.0
  O  O10  1  0.887  0.833  0.296  1.0
  O  O11  1  0.113  0.167  0.704  1.0
  O  O12  1  0.880  0.379  0.636  1.0
  O  O13  1  0.120  0.621  0.364  1.0
  O  O14  1  0.463  0.957  0.729  1.0
  O  O15  1  0.537  0.043  0.271  1.0
  O  O16  1  0.642  0.721  0.637  1.0
  O  O17  1  0.358  0.279  0.363  1.0
  O  O18  1  0.053  0.748  0.046  1.0
  O  O19  1  0.947  0.252  0.954  1.0
[/CIF]
.
The material described by CaCO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(2), two equivalent Ca(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(2) atom. is represented by the CIF card [CIF]
data_CaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.207
_cell_length_b   6.436
_cell_length_c   6.432
_cell_angle_alpha   93.838
_cell_angle_beta   106.719
_cell_angle_gamma   106.175
_symmetry_Int_Tables_number   1
_cell_volume   233.296
_cell_formula_units_Z   4
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  0.950  0.221  0.308  1.0
  Ca  Ca1  1  0.050  0.779  0.692  1.0
  Ca  Ca2  1  0.457  0.669  0.235  1.0
  Ca  Ca3  1  0.543  0.331  0.765  1.0
  C  C4  1  0.512  0.778  0.741  1.0
  C  C5  1  0.488  0.222  0.259  1.0
  C  C6  1  0.983  0.266  0.770  1.0
  C  C7  1  0.017  0.734  0.230  1.0
  O  O8  1  0.585  0.362  0.149  1.0
  O  O9  1  0.415  0.638  0.851  1.0
  O  O10  1  0.887  0.833  0.296  1.0
  O  O11  1  0.113  0.167  0.704  1.0
  O  O12  1  0.880  0.379  0.636  1.0
  O  O13  1  0.120  0.621  0.364  1.0
  O  O14  1  0.463  0.957  0.729  1.0
  O  O15  1  0.537  0.043  0.271  1.0
  O  O16  1  0.642  0.721  0.637  1.0
  O  O17  1  0.358  0.279  0.363  1.0
  O  O18  1  0.053  0.748  0.046  1.0
  O  O19  1  0.947  0.252  0.954  1.0
[/CIF]
.