data_LiTaMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   4.57
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   99.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaMo2
_chemical_formula_sum   'Li1 Ta1 Mo2'
_cell_volume   64.11
_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  0.0  0.0  1.0
  Ta  Ta3  1  0.88  0.0  0.63  1.0
  Mo  Mo1  1  0.84  0.28  0.33  1.0
  Mo  Mo2  1  0.91  0.28  0.93  1.0

data_LiTaMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.57
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   99.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaMo2
_chemical_formula_sum   'Li1 Ta1 Mo2'
_cell_volume   64.11
_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  0.0  0.0  1.0
  Ta  Ta1  1  0.88  0.0  0.63  1.0
  Mo  Mo2  1  0.84  0.28  0.33  1.0
  Mo  Mo3  1  0.91  0.28  0.93  1.0

Li Ta Mo Mo
Li Ta Mo Mo 0 3 - o - 0 1 - o - 0 2 - o o 1 2 o o o 1 3 o o o 2 3 o o - 