data_FeMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   3.95
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   103.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo2Se
_chemical_formula_sum   'Fe1 Mo2 Se1'
_cell_volume   58.39
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.19  0.98  0.23  1.0
  Mo  Mo2  1  0.42  0.98  0.93  1.0
  Se  Se3  1  0.38  0.0  0.58  1.0

data_FeMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.95
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   103.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo2Se
_chemical_formula_sum   'Fe1 Mo2 Se1'
_cell_volume   58.39
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.19  0.98  0.23  1.0
  Mo  Mo2  1  0.42  0.98  0.93  1.0
  Se  Se3  1  0.38  0.0  0.58  1.0

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