data_CaNb2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.29
_cell_angle_alpha   101.83
_cell_angle_beta   101.83
_cell_angle_gamma   30.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Tl
_chemical_formula_sum   'Ca1 Nb2 Tl1'
_cell_volume   88.52
_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
  Nb  Nb1  1  0.3  0.0  0.39  1.0
  Nb  Nb2  1  0.77  0.0  0.78  1.0
  Tl  Tl3  1  0.03  0.0  0.59  1.0

data_CaNb2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.29
_cell_length_c   5.8
_cell_angle_alpha   101.83
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Tl
_chemical_formula_sum   'Ca1 Nb2 Tl1'
_cell_volume   88.52
_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
  Nb  Nb1  1  0.0  0.39  0.3  1.0
  Nb  Nb2  1  0.0  0.78  0.77  1.0
  Tl  Tl3  1  0.0  0.59  0.03  1.0

Ca Nb Nb Tl
Ca Nb Nb Tl 0 2 - o - 0 1 o o o 0 3 o o - 1 3 o o o 2 3 + o o 