data_MoAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   152.94
_cell_angle_beta   142.26
_cell_angle_gamma   47.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsSe2
_chemical_formula_sum   'Mo1 As1 Se2'
_cell_volume   85.4
_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  0.0  0.18  0.3  1.0
  As  As0  1  0.0  0.0  0.32  1.0
  Se  Se2  1  0.0  0.0  0.46  1.0
  Se  Se3  1  0.58  0.0  0.69  1.0

data_MoAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.37
_cell_length_c   6.75
_cell_angle_alpha   108.87
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsSe2
_chemical_formula_sum   'Mo1 As1 Se2'
_cell_volume   85.4
_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  0.82  0.12  0.12  1.0
  As  As1  1  0.0  0.32  0.32  1.0
  Se  Se2  1  0.0  0.46  0.46  1.0
  Se  Se3  1  0.0  0.69  0.11  1.0

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