data_TaB2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.58
_cell_angle_alpha   102.28
_cell_angle_beta   102.28
_cell_angle_gamma   41.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2Se
_chemical_formula_sum   'Ta1 B2 Se1'
_cell_volume   58.04
_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
  Ta  Ta3  1  0.63  0.0  0.23  1.0
  B  B0  1  0.26  0.0  0.13  1.0
  B  B1  1  0.0  0.0  0.33  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TaB2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.44
_cell_length_c   4.58
_cell_angle_alpha   102.28
_cell_angle_beta   90.0
_cell_angle_gamma   110.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2Se
_chemical_formula_sum   'Ta1 B2 Se1'
_cell_volume   58.04
_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
  Ta  Ta0  1  0.0  0.37  0.77  1.0
  B  B1  1  0.0  0.74  0.87  1.0
  B  B2  1  0.0  1.0  0.67  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ta B B Se