data_CaTlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   143.88
_cell_angle_beta   133.02
_cell_angle_gamma   60.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlSb2
_chemical_formula_sum   'Ca1 Tl1 Sb2'
_cell_volume   118.89
_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  0.47  1.0
  Tl  Tl3  1  0.02  0.0  0.45  1.0
  Sb  Sb1  1  0.02  0.0  0.34  1.0
  Sb  Sb2  1  0.0  0.0  0.65  1.0

data_CaTlSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   5.21
_cell_length_c   6.53
_cell_angle_alpha   113.49
_cell_angle_beta   108.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlSb2
_chemical_formula_sum   'Ca1 Tl1 Sb2'
_cell_volume   118.89
_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  0.53  0.53  0.53  1.0
  Tl  Tl1  1  0.58  0.55  0.58  1.0
  Sb  Sb2  1  0.35  0.35  0.35  1.0
  Sb  Sb3  1  0.68  0.66  0.68  1.0

Ca Tl Sb Sb