# generated using pymatgen
data_CaAl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75689449
_cell_length_b   5.56036099
_cell_length_c   7.05945310
_cell_angle_alpha   78.76788928
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2O4
_chemical_formula_sum   'Ca2 Al4 O8'
_cell_volume   144.64516886
_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  0.75000000  0.73151434  0.57185204  1.0
  Ca  Ca1  1  0.25000000  0.26848566  0.42814796  1.0
  Al  Al2  1  0.75000000  0.84707318  0.12858068  1.0
  Al  Al3  1  0.25000000  0.15292682  0.87141932  1.0
  Al  Al4  1  0.75000000  0.34483313  0.11215345  1.0
  Al  Al5  1  0.25000000  0.65516687  0.88784655  1.0
  O  O6  1  0.25000000  0.94191337  0.69409417  1.0
  O  O7  1  0.25000000  0.85822419  0.07140264  1.0
  O  O8  1  0.25000000  0.45641944  0.69772176  1.0
  O  O9  1  0.75000000  0.64313796  0.92583912  1.0
  O  O10  1  0.75000000  0.54358056  0.30227824  1.0
  O  O11  1  0.75000000  0.14177581  0.92859736  1.0
  O  O12  1  0.25000000  0.35686204  0.07416088  1.0
  O  O13  1  0.75000000  0.05808663  0.30590583  1.0