# generated using pymatgen
data_Ca3ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83147848
_cell_length_b   5.51588721
_cell_length_c   9.76920437
_cell_angle_alpha   55.18215705
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3ReO6
_chemical_formula_sum   'Ca6 Re2 O12'
_cell_volume   257.97718394
_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  0.56081869  0.23198802  0.25343251  1.0
  Ca  Ca1  1  0.06081869  0.76801198  0.24656749  1.0
  Ca  Ca2  1  0.50000000  0.00000000  -0.00000000  1.0
  Ca  Ca3  1  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca4  1  0.93918131  0.23198802  0.75343251  1.0
  Ca  Ca5  1  0.43918131  0.76801198  0.74656749  1.0
  Re  Re6  1  0.00000000  0.50000000  -0.00000000  1.0
  Re  Re7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.55458412  0.38845481  0.72646559  1.0
  O  O9  1  0.05458412  0.61154519  0.77353441  1.0
  O  O10  1  0.44541588  0.61154519  0.27353441  1.0
  O  O11  1  0.94541588  0.38845481  0.22646559  1.0
  O  O12  1  0.77929795  0.74067037  0.42826681  1.0
  O  O13  1  0.27929795  0.25932963  0.07173319  1.0
  O  O14  1  0.22070205  0.25932963  0.57173319  1.0
  O  O15  1  0.72070205  0.74067037  0.92826681  1.0
  O  O16  1  0.17139001  0.83035313  0.95243771  1.0
  O  O17  1  0.67139001  0.16964687  0.54756229  1.0
  O  O18  1  0.82860999  0.16964687  0.04756229  1.0
  O  O19  1  0.32860999  0.83035313  0.45243771  1.0