data_Ca2NbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   5.75
_cell_angle_alpha   109.24
_cell_angle_beta   109.24
_cell_angle_gamma   31.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbTl
_chemical_formula_sum   'Ca2 Nb1 Tl1'
_cell_volume   110.38
_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  0.18  0.0  0.36  1.0
  Ca  Ca1  1  0.43  0.0  0.74  1.0
  Nb  Nb2  1  0.65  0.0  0.84  1.0
  Tl  Tl3  1  0.97  0.0  0.17  1.0

data_Ca2NbTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.75
_cell_length_c   6.29
_cell_angle_alpha   109.24
_cell_angle_beta   105.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbTl
_chemical_formula_sum   'Ca2 Nb1 Tl1'
_cell_volume   110.38
_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  0.36  0.18  1.0
  Ca  Ca1  1  0.0  0.74  0.43  1.0
  Nb  Nb2  1  0.0  0.84  0.65  1.0
  Tl  Tl3  1  0.0  0.17  0.97  1.0

Ca Ca Nb Tl