data_Li2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.15
_cell_angle_alpha   113.39
_cell_angle_beta   113.39
_cell_angle_gamma   35.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MoCl
_chemical_formula_sum   'Li2 Mo1 Cl1'
_cell_volume   60.5
_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  Li1  1  0.39  0.0  0.55  1.0
  Li  Li2  1  0.7  0.0  0.59  1.0
  Mo  Mo3  1  0.25  0.0  0.81  1.0
  Cl  Cl0  1  0.68  0.0  0.76  1.0

data_Li2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.7
_cell_length_c   5.15
_cell_angle_alpha   113.39
_cell_angle_beta   90.0
_cell_angle_gamma   107.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MoCl
_chemical_formula_sum   'Li2 Mo1 Cl1'
_cell_volume   60.5
_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  0.3  0.41  1.0
  Li  Li1  1  0.0  0.61  0.45  1.0
  Mo  Mo2  1  0.0  0.75  0.19  1.0
  Cl  Cl3  1  0.0  0.32  0.24  1.0

Li Li Mo Cl
Li Li Mo Cl 0 1 o o o 0 3 o o o 0 2 o o o 1 3 o o o 