# generated using pymatgen
data_Ba2Ca3Tl2(CuO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91530336
_cell_length_b   3.91530340
_cell_length_c   22.08049966
_cell_angle_alpha   95.08650509
_cell_angle_beta   95.08650574
_cell_angle_gamma   90.00000051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca3Tl2(CuO3)4
_chemical_formula_sum   'Ba2 Ca3 Tl2 Cu4 O12'
_cell_volume   335.81402210
_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
  Ba  Ba0  1  0.84529000  0.84529000  0.69057900  1.0
  Ba  Ba1  1  0.15471000  0.15471000  0.30942100  1.0
  Ca  Ca2  1  0.07414100  0.07414100  0.14828300  1.0
  Ca  Ca3  1  0.92585900  0.92585900  0.85171700  1.0
  Ca  Ca4  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl5  1  0.72377500  0.72377500  0.44755000  1.0
  Tl  Tl6  1  0.27622500  0.27622500  0.55245000  1.0
  Cu  Cu7  1  0.39117500  0.39117500  0.78235000  1.0
  Cu  Cu8  1  0.53715100  0.53715100  0.07430200  1.0
  Cu  Cu9  1  0.60882500  0.60882500  0.21765000  1.0
  Cu  Cu10  1  0.46284900  0.46284900  0.92569800  1.0
  O  O11  1  0.46323300  0.96323300  0.92646700  1.0
  O  O12  1  0.67589600  0.67589600  0.35179200  1.0
  O  O13  1  0.53676700  0.03676700  0.07353300  1.0
  O  O14  1  0.96323300  0.46323300  0.92646700  1.0
  O  O15  1  0.32410400  0.32410400  0.64820800  1.0
  O  O16  1  0.10964300  0.60964300  0.21928700  1.0
  O  O17  1  0.75000000  0.25000000  0.50000000  1.0
  O  O18  1  0.60964300  0.10964300  0.21928700  1.0
  O  O19  1  0.89035700  0.39035700  0.78071300  1.0
  O  O20  1  0.03676700  0.53676700  0.07353300  1.0
  O  O21  1  0.39035700  0.89035700  0.78071300  1.0
  O  O22  1  0.25000000  0.75000000  0.50000000  1.0