data_MoAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   129.2
_cell_angle_beta   129.2
_cell_angle_gamma   74.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsSe2
_chemical_formula_sum   'Mo1 As1 Se2'
_cell_volume   70.61
_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  0.12  0.0  0.96  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.93  1.0
  Se  Se3  1  0.0  0.12  0.96  1.0

data_MoAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.94
_cell_angle_alpha   115.4
_cell_angle_beta   115.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsSe2
_chemical_formula_sum   'Mo1 As1 Se2'
_cell_volume   70.61
_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  0.04  0.0  0.16  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.07  0.0  0.07  1.0
  Se  Se3  1  0.16  0.12  0.16  1.0

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