data_TeMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   5.57
_cell_angle_alpha   101.74
_cell_angle_beta   101.74
_cell_angle_gamma   40.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2Br
_chemical_formula_sum   'Te1 Mo2 Br1'
_cell_volume   74.09
_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  0.68  0.0  0.72  1.0
  Mo  Mo1  1  0.22  0.0  0.11  1.0
  Mo  Mo2  1  0.15  0.0  0.32  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TeMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.57
_cell_length_c   5.57
_cell_angle_alpha   101.74
_cell_angle_beta   90.0
_cell_angle_gamma   110.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2Br
_chemical_formula_sum   'Te1 Mo2 Br1'
_cell_volume   74.09
_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  0.32  0.28  1.0
  Mo  Mo1  1  0.0  0.78  0.89  1.0
  Mo  Mo2  1  0.0  0.85  0.68  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Te Mo Mo Br
Te Mo Mo Br 0 3 + o + 1 3 o o o 1 2 o o o 