data_SrTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.78
_cell_angle_alpha   113.7
_cell_angle_beta   113.7
_cell_angle_gamma   41.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl2As
_chemical_formula_sum   'Sr1 Tl2 As1'
_cell_volume   122.89
_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  0.96  0.0  0.82  1.0
  Tl  Tl2  1  0.99  0.0  0.03  1.0
  Tl  Tl3  1  0.32  0.0  0.98  1.0
  As  As0  1  0.77  0.0  0.01  1.0

data_SrTl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   5.78
_cell_length_c   5.94
_cell_angle_alpha   113.7
_cell_angle_beta   110.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl2As
_chemical_formula_sum   'Sr1 Tl2 As1'
_cell_volume   122.89
_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  Sr0  1  0.0  0.82  0.96  1.0
  Tl  Tl1  1  0.0  0.03  0.99  1.0
  Tl  Tl2  1  0.0  0.98  0.32  1.0
  As  As3  1  0.0  0.01  0.77  1.0

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