data_Li2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.21
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   91.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MoBr
_chemical_formula_sum   'Li2 Mo1 Br1'
_cell_volume   61.83
_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  0.59  0.6  0.43  1.0
  Li  Li2  1  0.35  0.6  0.7  1.0
  Mo  Mo3  1  0.89  0.0  0.07  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Li2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.21
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   91.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MoBr
_chemical_formula_sum   'Li2 Mo1 Br1'
_cell_volume   61.83
_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  0.35  0.6  0.7  1.0
  Li  Li1  1  0.59  0.6  0.43  1.0
  Mo  Mo2  1  0.89  0.0  0.07  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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