data_SrTl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl2Cu
_chemical_formula_sum   'Sr1 Tl2 Cu1'
_cell_volume   111.2
_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  0.65  0.0  0.45  1.0
  Tl  Tl2  1  0.0  0.0  0.22  1.0
  Tl  Tl3  1  0.65  0.0  0.24  1.0
  Cu  Cu0  1  0.0  0.0  0.52  1.0

data_SrTl2Cu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrTl2Cu
_chemical_formula_sum   'Sr1 Tl2 Cu1'
_cell_volume   111.27
_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  0.65  0.0  0.45  1.0
  Tl  Tl1  1  0.0  0.0  0.22  1.0
  Tl  Tl2  1  0.65  0.0  0.24  1.0
  Cu  Cu3  1  0.0  0.0  0.52  1.0

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