# generated using pymatgen
data_Ca2CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25500233
_cell_length_b   3.78815239
_cell_length_c   6.56147858
_cell_angle_alpha   106.77810804
_cell_angle_beta   104.36147520
_cell_angle_gamma   90.00000322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuO3
_chemical_formula_sum   'Ca2 Cu1 O3'
_cell_volume   74.81717526
_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  0.35083258  0.85083258  0.70166316  1.0
  Ca  Ca1  1  0.64916742  0.14916742  0.29833684  1.0
  Cu  Cu2  1  0.00000000  0.50000000  -0.00000000  1.0
  O  O3  1  0.00000000  -0.00000000  -0.00000000  1.0
  O  O4  1  0.84002526  0.34002526  0.68005051  1.0
  O  O5  1  0.15997474  0.65997474  0.31994949  1.0