# generated using pymatgen
data_Ca2CuCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61057900
_cell_length_b   4.31068600
_cell_length_c   7.22224400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuCO5
_chemical_formula_sum   'Ca2 Cu1 C1 O5'
_cell_volume   112.40752813
_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  0.50000000  0.50613400  0.71788900  1.0
  Ca  Ca1  1  0.50000000  0.50613400  0.28211100  1.0
  Cu  Cu2  1  0.00000000  0.00525300  0.50000000  1.0
  C  C3  1  0.00000000  0.98909500  0.00000000  1.0
  O  O4  1  0.00000000  0.48993500  0.50000000  1.0
  O  O5  1  0.50000000  0.99832700  0.50000000  1.0
  O  O6  1  0.00000000  0.84193500  0.84277000  1.0
  O  O7  1  0.00000000  0.84193500  0.15723000  1.0
  O  O8  1  0.00000000  0.28925200  0.00000000  1.0