data_Ca2TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.71
_cell_angle_alpha   106.7
_cell_angle_beta   106.7
_cell_angle_gamma   33.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlIn
_chemical_formula_sum   'Ca2 Tl1 In1'
_cell_volume   121.06
_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  0.13  0.0  0.29  1.0
  Ca  Ca1  1  0.61  0.0  0.79  1.0
  Tl  Tl3  1  0.0  0.0  0.16  1.0
  In  In2  1  0.92  0.0  0.92  1.0

data_Ca2TlIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.71
_cell_length_c   6.35
_cell_angle_alpha   106.7
_cell_angle_beta   106.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlIn
_chemical_formula_sum   'Ca2 Tl1 In1'
_cell_volume   121.06
_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  0.29  0.13  1.0
  Ca  Ca1  1  0.0  0.79  0.61  1.0
  Tl  Tl2  1  0.0  0.16  0.0  1.0
  In  In3  1  0.0  0.92  0.92  1.0

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