The material described by CaCO3 is Calcite-like structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one C(1) atom. is represented by the CIF card [CIF]
data_CaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.432
_cell_length_b   6.593
_cell_length_c   8.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.794
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  C  C4  1  0.025  0.631  0.250  1.0
  C  C5  1  0.525  0.869  0.750  1.0
  C  C6  1  0.475  0.131  0.250  1.0
  C  C7  1  0.975  0.369  0.750  1.0
  O  O8  1  0.224  0.034  0.250  1.0
  O  O9  1  0.099  0.320  0.618  1.0
  O  O10  1  0.276  0.534  0.250  1.0
  O  O11  1  0.901  0.680  0.382  1.0
  O  O12  1  0.401  0.820  0.618  1.0
  O  O13  1  0.776  0.966  0.750  1.0
  O  O14  1  0.599  0.180  0.382  1.0
  O  O15  1  0.599  0.180  0.118  1.0
  O  O16  1  0.401  0.820  0.882  1.0
  O  O17  1  0.901  0.680  0.118  1.0
  O  O18  1  0.099  0.320  0.882  1.0
  O  O19  1  0.724  0.466  0.750  1.0
[/CIF]
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The material described by CaCO3 is Calcite-like structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one C(1) atom. is represented by the CIF card [CIF]
data_CaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.432
_cell_length_b   6.593
_cell_length_c   8.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.794
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  C  C4  1  0.025  0.631  0.250  1.0
  C  C5  1  0.525  0.869  0.750  1.0
  C  C6  1  0.475  0.131  0.250  1.0
  C  C7  1  0.975  0.369  0.750  1.0
  O  O8  1  0.224  0.034  0.250  1.0
  O  O9  1  0.099  0.320  0.618  1.0
  O  O10  1  0.276  0.534  0.250  1.0
  O  O11  1  0.901  0.680  0.382  1.0
  O  O12  1  0.401  0.820  0.618  1.0
  O  O13  1  0.776  0.966  0.750  1.0
  O  O14  1  0.599  0.180  0.382  1.0
  O  O15  1  0.599  0.180  0.118  1.0
  O  O16  1  0.401  0.820  0.882  1.0
  O  O17  1  0.901  0.680  0.118  1.0
  O  O18  1  0.099  0.320  0.882  1.0
  O  O19  1  0.724  0.466  0.750  1.0
[/CIF]
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