data_MoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.4
_cell_length_c   2.56
_cell_angle_alpha   85.83
_cell_angle_beta   71.84
_cell_angle_gamma   22.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoSe2
_chemical_formula_sum   'Mo1 Se2'
_cell_volume   31.86
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.09  0.31  0.24  1.0
  Se  Se2  1  0.09  0.31  0.37  1.0

data_MoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.18
_cell_length_b   2.56
_cell_length_c   6.4
_cell_angle_alpha   85.83
_cell_angle_beta   80.18
_cell_angle_gamma   64.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoSe2
_chemical_formula_sum   'Mo1 Se2'
_cell_volume   31.86
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.64  0.67  0.59  1.0
  Se  Se2  1  0.78  0.53  0.59  1.0

Mo Se Se