data_Ca3Tl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   77.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Tl5
_chemical_formula_sum   'Ca6 Tl10'
_cell_volume   456.65
_cell_formula_units_Z   2
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  0.36  0.0  0.34  1.0
  Ca  Ca1  1  0.93  0.0  0.34  1.0
  Ca  Ca2  1  0.14  0.53  0.67  1.0
  Ca  Ca3  1  0.36  0.0  0.0  1.0
  Ca  Ca4  1  0.93  0.0  0.0  1.0
  Ca  Ca5  1  0.14  0.47  0.01  1.0
  Tl  Tl6  1  0.14  0.56  0.02  1.0
  Tl  Tl7  1  0.39  0.79  0.67  1.0
  Tl  Tl8  1  0.9  0.79  0.67  1.0
  Tl  Tl9  1  0.14  0.18  0.67  1.0
  Tl  Tl10  1  0.14  0.56  0.32  1.0
  Tl  Tl11  1  0.14  0.44  0.35  1.0
  Tl  Tl12  1  0.14  0.82  0.01  1.0
  Tl  Tl13  1  0.39  0.21  0.01  1.0
  Tl  Tl14  1  0.9  0.21  0.01  1.0
  Tl  Tl15  1  0.14  0.44  0.66  1.0

data_Ca3Tl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Tl5
_chemical_formula_sum   'Ca6 Tl10'
_cell_volume   456.65
_cell_formula_units_Z   2
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  0.14  0.47  0.33  1.0
  Ca  Ca1  1  0.14  0.53  0.99  1.0
  Ca  Ca2  1  0.36  0.0  0.0  1.0
  Ca  Ca3  1  0.36  0.0  0.66  1.0
  Ca  Ca4  1  0.93  0.0  0.0  1.0
  Ca  Ca5  1  0.93  0.0  0.66  1.0
  Tl  Tl6  1  0.14  0.18  0.99  1.0
  Tl  Tl7  1  0.14  0.44  0.68  1.0
  Tl  Tl8  1  0.14  0.44  0.98  1.0
  Tl  Tl9  1  0.14  0.56  0.34  1.0
  Tl  Tl10  1  0.14  0.56  0.65  1.0
  Tl  Tl11  1  0.14  0.82  0.33  1.0
  Tl  Tl12  1  0.39  0.21  0.33  1.0
  Tl  Tl13  1  0.39  0.79  0.99  1.0
  Tl  Tl14  1  0.9  0.21  0.33  1.0
  Tl  Tl15  1  0.9  0.79  0.99  1.0

Ca Ca Ca Ca Ca Ca Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl