data_Te2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   122.65
_cell_angle_beta   122.65
_cell_angle_gamma   85.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoCl
_chemical_formula_sum   'Te2 Mo1 Cl1'
_cell_volume   84.9
_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  0.0  0.4  0.84  1.0
  Te  Te3  1  0.4  0.0  0.84  1.0
  Mo  Mo1  1  0.0  0.0  0.68  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Te2MoCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   132.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Te2MoCl
_chemical_formula_sum   'Te4 Mo2 Cl2'
_cell_volume   169.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.36  0.2  0.56  1.0
  Mo  Mo1  2  0.32  0.0  0.32  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Te Te Mo Cl