data_SrTl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   42.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl2Ni
_chemical_formula_sum   'Sr1 Tl2 Ni1'
_cell_volume   111.08
_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  0.99  0.0  0.75  1.0
  Tl  Tl2  1  0.0  0.0  0.69  1.0
  Tl  Tl3  1  0.99  0.0  0.24  1.0
  Ni  Ni0  1  0.0  0.0  0.4  1.0

data_SrTl2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.63
_cell_length_b   3.98
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   111.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrTl2Ni
_chemical_formula_sum   'Sr1 Tl2 Ni1'
_cell_volume   111.08
_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
  Sr  Sr0  1  0.75  0.5  0.75  1.0
  Tl  Tl1  1  0.24  0.5  0.24  1.0
  Tl  Tl2  1  0.69  0.5  0.69  1.0
  Ni  Ni3  1  0.4  0.5  0.4  1.0

Sr Tl Tl Ni
Sr Tl Tl Ni 0 1 + o o 2 3 + o o 