data_SrTlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   4.68
_cell_angle_alpha   94.15
_cell_angle_beta   94.15
_cell_angle_gamma   39.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTlAs2
_chemical_formula_sum   'Sr1 Tl1 As2'
_cell_volume   115.08
_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  Sr2  1  0.64  0.0  0.01  1.0
  Tl  Tl3  1  0.69  0.0  0.03  1.0
  As  As0  1  0.99  0.0  0.38  1.0
  As  As1  1  0.25  0.0  0.24  1.0

data_SrTlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.68
_cell_length_c   6.2
_cell_angle_alpha   94.15
_cell_angle_beta   109.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTlAs2
_chemical_formula_sum   'Sr1 Tl1 As2'
_cell_volume   115.08
_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  Sr0  1  0.0  0.01  0.64  1.0
  Tl  Tl1  1  0.0  0.03  0.69  1.0
  As  As2  1  0.0  0.24  0.25  1.0
  As  As3  1  0.0  0.38  0.99  1.0

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