data_Ca2CuCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   7.22
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuCO5
_chemical_formula_sum   'Ca2 Cu1 C1 O5'
_cell_volume   112.41
_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  0.81  0.18  0.13  1.0
  Ca  Ca1  1  0.81  0.04  0.13  1.0
  Cu  Cu2  1  0.0  0.61  0.29  1.0
  C  C3  1  0.0  0.0  0.05  1.0
  O  O4  1  0.0  0.61  0.2  1.0
  O  O5  1  0.81  0.61  0.01  1.0
  O  O6  1  0.0  0.09  0.68  1.0
  O  O7  1  0.0  0.14  0.68  1.0
  O  O8  1  0.0  0.0  0.06  1.0

data_Ca2CuCO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.31
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuCO5
_chemical_formula_sum   'Ca2 Cu1 C1 O5'
_cell_volume   112.41
_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  0.19  0.87  0.82  1.0
  Ca  Ca1  1  0.19  0.87  0.96  1.0
  Cu  Cu2  1  0.0  0.71  0.39  1.0
  C  C3  1  0.0  0.95  0.0  1.0
  O  O4  1  0.0  0.32  0.86  1.0
  O  O5  1  0.0  0.32  0.91  1.0
  O  O6  1  0.0  0.8  0.39  1.0
  O  O7  1  0.0  0.94  0.0  1.0
  O  O8  1  0.19  0.99  0.39  1.0

Ca Ca Cu C O O O O O