# generated using pymatgen
data_Ca3TlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91232970
_cell_length_b   5.91232970
_cell_length_c   13.64742600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.81411293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3TlO5
_chemical_formula_sum   'Ca6 Tl2 O10'
_cell_volume   261.11919047
_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  0.72904500  0.27095500  0.11325800  1.0
  Ca  Ca1  1  0.27095500  0.72904500  0.88674200  1.0
  Ca  Ca2  1  0.27095500  0.72904500  0.61325800  1.0
  Ca  Ca3  1  0.72904500  0.27095500  0.38674200  1.0
  Ca  Ca4  1  0.47234400  0.52765600  0.25000000  1.0
  Ca  Ca5  1  0.52765600  0.47234400  0.75000000  1.0
  Tl  Tl6  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.91573800  0.08426200  0.64482100  1.0
  O  O9  1  0.08426200  0.91573800  0.35517900  1.0
  O  O10  1  0.08426200  0.91573800  0.14482100  1.0
  O  O11  1  0.91573800  0.08426200  0.85517900  1.0
  O  O12  1  0.63902300  0.36097700  0.54770200  1.0
  O  O13  1  0.36097700  0.63902300  0.45229800  1.0
  O  O14  1  0.36097700  0.63902300  0.04770200  1.0
  O  O15  1  0.63902300  0.36097700  0.95229800  1.0
  O  O16  1  0.83351000  0.16649000  0.25000000  1.0
  O  O17  1  0.16649000  0.83351000  0.75000000  1.0