data_MoAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.63
_cell_angle_alpha   97.08
_cell_angle_beta   97.08
_cell_angle_gamma   43.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsSe2
_chemical_formula_sum   'Mo1 As1 Se2'
_cell_volume   77.08
_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  Mo1  1  0.79  0.0  0.79  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.32  0.0  0.63  1.0
  Se  Se3  1  0.26  0.0  0.95  1.0

data_MoAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.48
_cell_length_c   5.63
_cell_angle_alpha   97.08
_cell_angle_beta   90.0
_cell_angle_gamma   111.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsSe2
_chemical_formula_sum   'Mo1 As1 Se2'
_cell_volume   77.08
_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  0.21  0.21  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.68  0.37  1.0
  Se  Se3  1  0.0  0.74  0.05  1.0

Mo As Se Se