# generated using pymatgen
data_CaTl4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39910183
_cell_length_b   5.62376414
_cell_length_c   8.94020725
_cell_angle_alpha   82.75910117
_cell_angle_beta   95.76831301
_cell_angle_gamma   94.17413205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl4(NiO3)4
_chemical_formula_sum   'Ca1 Tl4 Ni4 O12'
_cell_volume   267.42806698
_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
  Ca  Ca0  1  0.90809600  0.11503200  0.91101100  1.0
  Tl  Tl1  1  0.52498000  0.53775800  0.24610100  1.0
  Tl  Tl2  1  0.02198700  0.84398100  0.67439500  1.0
  Tl  Tl3  1  0.47378800  0.39102400  0.72879300  1.0
  Tl  Tl4  1  0.97225700  0.04780200  0.27528200  1.0
  Ni  Ni5  1  0.45059900  0.04276800  0.05021700  1.0
  Ni  Ni6  1  0.50951700  0.98613500  0.48859600  1.0
  Ni  Ni7  1  0.02716300  0.46844000  0.46411600  1.0
  Ni  Ni8  1  0.97604500  0.56731600  0.03154600  1.0
  O  O9  1  0.72958300  0.27139900  0.41315900  1.0
  O  O10  1  0.73084000  0.27444700  0.09468100  1.0
  O  O11  1  0.21676000  0.18286700  0.55648200  1.0
  O  O12  1  0.81006200  0.75243700  0.43985600  1.0
  O  O13  1  0.72724700  0.80448000  0.09397000  1.0
  O  O14  1  0.36179700  0.96179200  0.27025300  1.0
  O  O15  1  0.28305100  0.31222800  0.94819500  1.0
  O  O16  1  0.66725700  0.02712400  0.69951900  1.0
  O  O17  1  0.85297700  0.52172300  0.81000800  1.0
  O  O18  1  0.19929700  0.83807900  0.95165700  1.0
  O  O19  1  0.13090800  0.46592700  0.24959300  1.0
  O  O20  1  0.30078700  0.67057400  0.56090400  1.0