data_Te2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   7.15
_cell_angle_alpha   113.98
_cell_angle_beta   113.98
_cell_angle_gamma   36.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoCl
_chemical_formula_sum   'Te2 Mo1 Cl1'
_cell_volume   113.67
_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  0.98  0.0  0.92  1.0
  Te  Te3  1  0.15  0.0  0.04  1.0
  Mo  Mo1  1  0.69  0.0  0.49  1.0
  Cl  Cl0  1  0.35  0.0  0.7  1.0

data_Te2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.44
_cell_length_c   7.0
_cell_angle_alpha   68.8
_cell_angle_beta   75.92
_cell_angle_gamma   71.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoCl
_chemical_formula_sum   'Te2 Mo1 Cl1'
_cell_volume   113.67
_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  0.06  0.92  1.0
  Te  Te1  1  0.0  0.12  0.04  1.0
  Mo  Mo2  1  0.0  0.2  0.49  1.0
  Cl  Cl3  1  0.0  0.65  0.7  1.0

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