data_SrTl2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   131.91
_cell_angle_beta   131.91
_cell_angle_gamma   70.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl2Ga
_chemical_formula_sum   'Sr1 Tl2 Ga1'
_cell_volume   116.92
_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  0.0  0.9  1.0
  Tl  Tl2  1  0.0  0.44  0.45  1.0
  Tl  Tl3  1  0.44  0.0  0.45  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_SrTl2Ga
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   125.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrTl2Ga
_chemical_formula_sum   'Sr2 Tl4 Ga2'
_cell_volume   233.84
_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  0.1  0.0  0.1  1.0
  Tl  Tl1  4  0.27  0.28  0.99  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0

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