data_Sr2TlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.09
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   91.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TlAs
_chemical_formula_sum   'Sr2 Tl1 As1'
_cell_volume   123.13
_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  0.93  0.04  0.62  1.0
  Sr  Sr2  1  0.9  0.04  0.82  1.0
  Tl  Tl3  1  0.89  0.0  0.72  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Sr2TlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.09
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   91.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TlAs
_chemical_formula_sum   'Sr2 Tl1 As1'
_cell_volume   123.13
_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  0.9  0.04  0.82  1.0
  Sr  Sr1  1  0.93  0.04  0.62  1.0
  Tl  Tl2  1  0.89  0.0  0.72  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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