data_Sr2TlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TlSe
_chemical_formula_sum   'Sr2 Tl1 Se1'
_cell_volume   127.35
_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  Sr1  1  0.0  0.83  0.98  1.0
  Sr  Sr2  1  0.83  0.0  0.98  1.0
  Tl  Tl3  1  0.83  0.83  0.0  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Sr2TlSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2TlSe
_chemical_formula_sum   'Sr4 Tl2 Se2'
_cell_volume   254.69
_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  4  0.42  0.42  0.98  1.0
  Tl  Tl1  2  0.33  0.5  0.0  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

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