# generated using pymatgen
data_Ba2Ca3Tl2(CuO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48946898
_cell_length_b   3.82302445
_cell_length_c   21.75762662
_cell_angle_alpha   91.37303856
_cell_angle_beta   89.34784733
_cell_angle_gamma   92.19458724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca3Tl2(CuO3)4
_chemical_formula_sum   'Ba2 Ca3 Tl2 Cu4 O12'
_cell_volume   373.03224364
_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  0.95367700  0.81984900  0.67084000  1.0
  Ba  Ba1  1  0.13744600  0.14311100  0.29825000  1.0
  Ca  Ca2  1  0.91893700  0.11196600  0.15742300  1.0
  Ca  Ca3  1  0.97395300  0.01595900  0.83969700  1.0
  Ca  Ca4  1  0.00722100  0.03793000  0.98117000  1.0
  Tl  Tl5  1  0.58517900  0.65152200  0.41687000  1.0
  Tl  Tl6  1  0.42944800  0.28975700  0.56715300  1.0
  Cu  Cu7  1  0.47062500  0.58111800  0.07880200  1.0
  Cu  Cu8  1  0.00515900  0.95597100  0.49697500  1.0
  Cu  Cu9  1  0.45404700  0.34410700  0.74274200  1.0
  Cu  Cu10  1  0.50070800  0.52699000  0.91817700  1.0
  O  O11  1  0.47249300  0.88917500  0.81278500  1.0
  O  O12  1  0.46287700  0.84067100  0.74163600  1.0
  O  O13  1  0.47085300  0.08448000  0.09505400  1.0
  O  O14  1  0.99532800  0.52128600  0.91176300  1.0
  O  O15  1  0.28282100  0.14033100  0.44452500  1.0
  O  O16  1  0.74406200  0.79006400  0.55432700  1.0
  O  O17  1  0.05801600  0.62584500  0.21765700  1.0
  O  O18  1  0.63922000  0.16211400  0.24626100  1.0
  O  O19  1  0.96807800  0.33444000  0.74775100  1.0
  O  O20  1  0.07699500  0.43773500  0.06517700  1.0
  O  O21  1  0.50485300  0.03010300  0.93334500  1.0
  O  O22  1  0.86756300  0.72160300  0.06848900  1.0