data_AlMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   136.16
_cell_angle_beta   121.45
_cell_angle_gamma   75.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlMoSe2
_chemical_formula_sum   'Al1 Mo1 Se2'
_cell_volume   68.88
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.88  1.0
  Se  Se2  1  0.84  0.0  0.62  1.0
  Se  Se3  1  0.0  0.41  0.26  1.0

data_AlMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.82
_cell_length_c   4.93
_cell_angle_alpha   119.28
_cell_angle_beta   111.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlMoSe2
_chemical_formula_sum   'Al1 Mo1 Se2'
_cell_volume   68.88
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.88  0.88  1.0
  Se  Se2  1  0.0  0.62  0.78  1.0
  Se  Se3  1  0.59  0.85  0.85  1.0

Al Mo Se Se
Al Mo Se Se 0 1 o o - 0 3 o o o 1 2 - o o 1 3 o o + 