data_Sr2TlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TlV
_chemical_formula_sum   'Sr2 Tl1 V1'
_cell_volume   125.03
_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  0.97  0.05  0.93  1.0
  Sr  Sr1  1  0.97  0.95  0.93  1.0
  Tl  Tl2  1  0.95  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_Sr2TlV
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.86
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sr2TlV
_chemical_formula_sum   'Sr2 Tl1 V1'
_cell_volume   125.11
_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  2  0.93  0.05  0.97  1.0
  Tl  Tl1  1  -0.0  0.0  0.95  1.0
  V  V2  1  0.0  0.0  0.0  1.0

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