data_MoAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.31
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   92.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAs2Se
_chemical_formula_sum   'Mo1 As2 Se1'
_cell_volume   70.23
_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  Mo2  1  0.86  0.0  0.22  1.0
  As  As0  1  0.47  0.66  0.84  1.0
  As  As1  1  0.56  0.66  0.6  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_MoAs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.31
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   92.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAs2Se
_chemical_formula_sum   'Mo1 As2 Se1'
_cell_volume   70.23
_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  0.86  0.0  0.22  1.0
  As  As1  1  0.47  0.66  0.84  1.0
  As  As2  1  0.56  0.66  0.6  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Mo As As Se
Mo As As Se 0 3 + o o 1 2 o o o 