data_CaTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   5.44
_cell_angle_alpha   110.25
_cell_angle_beta   110.25
_cell_angle_gamma   31.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaTl2
_chemical_formula_sum   'Ca1 Ta1 Tl2'
_cell_volume   96.71
_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  0.7  0.0  0.95  1.0
  Ta  Ta1  1  0.45  0.0  0.8  1.0
  Tl  Tl2  1  0.86  0.0  0.5  1.0
  Tl  Tl3  1  0.63  0.0  0.37  1.0

data_CaTaTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.44
_cell_length_c   6.08
_cell_angle_alpha   110.25
_cell_angle_beta   105.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaTl2
_chemical_formula_sum   'Ca1 Ta1 Tl2'
_cell_volume   96.71
_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  0.95  0.7  1.0
  Ta  Ta1  1  0.0  0.8  0.45  1.0
  Tl  Tl2  1  0.0  0.37  0.63  1.0
  Tl  Tl3  1  0.0  0.5  0.86  1.0

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