data_Ca2TlRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   142.15
_cell_angle_beta   130.15
_cell_angle_gamma   64.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlRe
_chemical_formula_sum   'Ca2 Tl1 Re1'
_cell_volume   100.42
_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  0.04  1.0
  Ca  Ca1  1  0.95  0.0  0.76  1.0
  Tl  Tl3  1  0.0  0.53  0.23  1.0
  Re  Re2  1  0.0  0.0  0.32  1.0

data_Ca2TlRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.06
_cell_length_c   6.01
_cell_angle_alpha   114.92
_cell_angle_beta   108.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlRe
_chemical_formula_sum   'Ca2 Tl1 Re1'
_cell_volume   100.42
_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  0.19  0.24  0.19  1.0
  Ca  Ca1  1  0.96  0.96  0.96  1.0
  Tl  Tl2  1  0.77  0.31  0.31  1.0
  Re  Re3  1  0.68  0.68  0.68  1.0

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