data_CaTlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.14
_cell_angle_alpha   112.85
_cell_angle_beta   112.85
_cell_angle_gamma   34.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlV2
_chemical_formula_sum   'Ca1 Tl1 V2'
_cell_volume   83.77
_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  0.39  0.0  0.45  1.0
  Tl  Tl1  1  0.35  0.0  0.98  1.0
  V  V2  1  0.27  0.0  0.64  1.0
  V  V3  1  0.44  0.0  0.66  1.0

data_CaTlV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.14
_cell_length_c   5.59
_cell_angle_alpha   112.85
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlV2
_chemical_formula_sum   'Ca1 Tl1 V2'
_cell_volume   83.77
_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  0.45  0.39  1.0
  Tl  Tl1  1  0.0  0.98  0.35  1.0
  V  V2  1  0.0  0.64  0.27  1.0
  V  V3  1  0.0  0.66  0.44  1.0

Ca Tl V V