data_ZrTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   5.0
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Se
_chemical_formula_sum   'Zr1 Tl2 Se1'
_cell_volume   97.69
_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
  Zr  Zr3  1  0.75  0.5  0.0  1.0
  Tl  Tl1  1  0.0  0.5  0.8  1.0
  Tl  Tl2  1  0.75  0.0  0.8  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_ZrTl2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.49
_cell_length_b   5.0
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrTl2Se
_chemical_formula_sum   'Zr1 Tl2 Se1'
_cell_volume   97.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr0  1  0.75  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.8  1.0
  Tl  Tl2  1  0.75  0.5  0.8  1.0
  Se  Se3  1  0.0  0.5  0.0  1.0

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