data_CaTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   148.77
_cell_angle_beta   124.54
_cell_angle_gamma   65.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaTl2
_chemical_formula_sum   'Ca1 Ta1 Tl2'
_cell_volume   102.89
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.27  1.0
  Tl  Tl2  1  0.68  0.0  0.83  1.0
  Tl  Tl3  1  0.0  0.91  0.44  1.0

data_CaTaTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.81
_cell_length_c   6.24
_cell_angle_alpha   117.73
_cell_angle_beta   105.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaTl2
_chemical_formula_sum   'Ca1 Ta1 Tl2'
_cell_volume   102.89
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.73  0.73  0.73  1.0
  Tl  Tl2  1  0.56  0.47  0.47  1.0
  Tl  Tl3  1  0.86  0.17  0.86  1.0

Ca Ta Tl Tl
Ca Ta Tl Tl 0 2 - o - 0 1 o o o 1 3 o - o 