data_CaTl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   9.89
_cell_angle_alpha   19.74
_cell_angle_beta   19.74
_cell_angle_gamma   19.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2V
_chemical_formula_sum   'Ca1 Tl2 V1'
_cell_volume   96.63
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.04  1.0
  Tl  Tl2  1  0.0  0.0  0.05  1.0
  V  V3  1  0.0  0.0  0.55  1.0

data_CaTl2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.39
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   101.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTl2V
_chemical_formula_sum   'Ca2 Tl4 V2'
_cell_volume   193.27
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.95  1.0
  Tl  Tl2  2  0.0  0.0  0.96  1.0
  V  V3  2  0.0  0.0  0.45  1.0

Ca Tl Tl V