data_TeMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.72
_cell_angle_alpha   102.9
_cell_angle_beta   102.9
_cell_angle_gamma   43.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2Se
_chemical_formula_sum   'Te1 Mo2 Se1'
_cell_volume   74.27
_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
  Te  Te3  1  0.43  0.0  0.78  1.0
  Mo  Mo0  1  0.88  0.0  0.11  1.0
  Mo  Mo1  1  0.98  0.0  0.44  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TeMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.43
_cell_length_c   5.72
_cell_angle_alpha   102.9
_cell_angle_beta   90.0
_cell_angle_gamma   111.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2Se
_chemical_formula_sum   'Te1 Mo2 Se1'
_cell_volume   74.27
_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
  Te  Te0  1  0.0  0.57  0.22  1.0
  Mo  Mo1  1  0.0  0.02  0.56  1.0
  Mo  Mo2  1  0.0  0.12  0.89  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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