# generated using pymatgen
data_CaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76722400
_cell_length_b   6.97588609
_cell_length_c   7.02598423
_cell_angle_alpha   99.69630229
_cell_angle_beta   99.94890120
_cell_angle_gamma   90.15057653
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPO4
_chemical_formula_sum   'Ca4 P4 O16'
_cell_volume   321.85165556
_cell_formula_units_Z   4
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  0.42534400  0.31253400  0.25981700  1.0
  Ca  Ca1  1  0.57465600  0.68746600  0.74018300  1.0
  Ca  Ca2  1  0.84791200  0.17758700  0.66165300  1.0
  Ca  Ca3  1  0.15208800  0.82241300  0.33834700  1.0
  P  P4  1  0.38769200  0.19683100  0.71653800  1.0
  P  P5  1  0.61230800  0.80316900  0.28346200  1.0
  P  P6  1  0.94491100  0.29865600  0.20945600  1.0
  P  P7  1  0.05508900  0.70134400  0.79054400  1.0
  O  O8  1  0.35064600  0.28761600  0.92219500  1.0
  O  O9  1  0.64935400  0.71238400  0.07780500  1.0
  O  O10  1  0.49167400  0.34389400  0.62007100  1.0
  O  O11  1  0.50832600  0.65610600  0.37992900  1.0
  O  O12  1  0.18157800  0.12631200  0.58713500  1.0
  O  O13  1  0.81842200  0.87368800  0.41286500  1.0
  O  O14  1  0.52899200  0.02297300  0.72794500  1.0
  O  O15  1  0.47100800  0.97702700  0.27205500  1.0
  O  O16  1  0.83611900  0.29245600  0.99770300  1.0
  O  O17  1  0.16388100  0.70754400  0.00229700  1.0
  O  O18  1  0.09119500  0.47663400  0.27434000  1.0
  O  O19  1  0.90880500  0.52336600  0.72566000  1.0
  O  O20  1  0.07991700  0.11748700  0.20693200  1.0
  O  O21  1  0.92008300  0.88251300  0.79306800  1.0
  O  O22  1  0.79047100  0.29525900  0.34568100  1.0
  O  O23  1  0.20952900  0.70474100  0.65431900  1.0