data_SrCa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   129.53
_cell_angle_beta   129.53
_cell_angle_gamma   74.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Tl
_chemical_formula_sum   'Sr1 Ca2 Tl1'
_cell_volume   144.58
_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
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.68  0.51  1.0
  Ca  Ca1  1  0.68  0.0  0.51  1.0
  Tl  Tl3  1  0.0  0.0  0.02  1.0

data_SrCa2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   127.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrCa2Tl
_chemical_formula_sum   'Sr2 Ca4 Tl2'
_cell_volume   289.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sr  Sr0  2  0.0  0.0  0.0  1.0
  Ca  Ca1  4  0.33  0.16  0.17  1.0
  Tl  Tl2  2  0.48  0.5  0.98  1.0

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