# generated using pymatgen
data_CaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37525670
_cell_length_b   6.37525670
_cell_length_c   6.37525670
_cell_angle_alpha   46.07789845
_cell_angle_beta   46.07789845
_cell_angle_gamma   46.07789845
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCO3
_chemical_formula_sum   'Ca2 C2 O6'
_cell_volume   122.63873949
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.50000000  1
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1
  C  C2  1  0.75000000  0.75000000  0.75000000  1
  C  C3  1  0.25000000  0.25000000  0.25000000  1
  O  O4  1  0.00780000  0.49220000  0.75000000  1
  O  O5  1  0.50780000  0.25000000  0.99220000  1
  O  O6  1  0.75000000  0.00780000  0.49220000  1
  O  O7  1  0.99220000  0.50780000  0.25000000  1
  O  O8  1  0.49220000  0.75000000  0.00780000  1
  O  O9  1  0.25000000  0.99220000  0.50780000  1
