data_TiV2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.3
_cell_angle_alpha   103.82
_cell_angle_beta   103.82
_cell_angle_gamma   39.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Se
_chemical_formula_sum   'Ti1 V2 Se1'
_cell_volume   58.36
_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
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.37  0.0  0.01  1.0
  V  V3  1  0.43  0.0  0.15  1.0
  Se  Se0  1  0.9  0.0  0.08  1.0

data_TiV2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.3
_cell_length_c   4.72
_cell_angle_alpha   103.82
_cell_angle_beta   109.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Se
_chemical_formula_sum   'Ti1 V2 Se1'
_cell_volume   58.36
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.01  0.37  1.0
  V  V2  1  0.0  0.15  0.43  1.0
  Se  Se3  1  0.0  0.08  0.9  1.0

Ti V V Se