data_LiTeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.86
_cell_angle_alpha   104.27
_cell_angle_beta   104.27
_cell_angle_gamma   41.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTeMo2
_chemical_formula_sum   'Li1 Te1 Mo2'
_cell_volume   69.5
_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
  Li  Li0  1  0.28  0.0  0.2  1.0
  Te  Te3  1  0.8  0.0  0.25  1.0
  Mo  Mo1  1  0.42  0.0  0.63  1.0
  Mo  Mo2  1  0.36  0.0  0.63  1.0

data_LiTeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.72
_cell_length_c   4.86
_cell_angle_alpha   104.27
_cell_angle_beta   90.0
_cell_angle_gamma   110.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTeMo2
_chemical_formula_sum   'Li1 Te1 Mo2'
_cell_volume   69.5
_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
  Li  Li0  1  0.0  0.72  0.8  1.0
  Te  Te1  1  0.0  0.2  0.75  1.0
  Mo  Mo2  1  0.0  0.58  0.37  1.0
  Mo  Mo3  1  0.0  0.64  0.37  1.0

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