data_Te2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   8.46
_cell_angle_alpha   99.41
_cell_angle_beta   99.41
_cell_angle_gamma   58.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoBr
_chemical_formula_sum   'Te2 Mo1 Br1'
_cell_volume   96.93
_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  Te2  1  0.3  0.0  0.91  1.0
  Te  Te3  1  0.54  0.0  0.39  1.0
  Mo  Mo1  1  0.42  0.0  0.15  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Te2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.69
_cell_length_c   8.46
_cell_angle_alpha   99.41
_cell_angle_beta   90.0
_cell_angle_gamma   119.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoBr
_chemical_formula_sum   'Te2 Mo1 Br1'
_cell_volume   96.93
_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  0.46  0.61  1.0
  Te  Te1  1  0.0  0.7  0.09  1.0
  Mo  Mo2  1  0.0  0.58  0.85  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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