data_LaVSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   141.84
_cell_angle_beta   141.84
_cell_angle_gamma   55.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaVSe2
_chemical_formula_sum   'La1 V1 Se2'
_cell_volume   94.67
_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
  La  La0  1  0.06  0.0  0.79  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.58  1.0
  Se  Se2  1  0.0  0.06  0.79  1.0

data_LaVSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   6.3
_cell_angle_alpha   109.08
_cell_angle_beta   109.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaVSe2
_chemical_formula_sum   'La1 V1 Se2'
_cell_volume   94.67
_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
  La  La0  1  0.21  0.0  0.27  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.27  0.06  0.27  1.0
  Se  Se3  1  0.42  0.0  0.42  1.0

La V Se Se
La V Se Se 0 3 o o o 0 1 o o + 0 2 o o o 1 3 o o - 2 3 o o o 