data_LiMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   139.8
_cell_angle_beta   126.88
_cell_angle_gamma   68.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMo2Se
_chemical_formula_sum   'Li1 Mo2 Se1'
_cell_volume   59.98
_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  0.99  1.0
  Mo  Mo1  1  0.69  0.0  0.04  1.0
  Mo  Mo2  1  0.0  0.0  0.03  1.0
  Se  Se3  1  0.0  0.19  0.04  1.0

data_LiMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.39
_cell_length_c   4.91
_cell_angle_alpha   116.56
_cell_angle_beta   110.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMo2Se
_chemical_formula_sum   'Li1 Mo2 Se1'
_cell_volume   59.98
_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  0.01  0.01  0.01  1.0
  Mo  Mo1  1  0.64  0.96  0.64  1.0
  Mo  Mo2  1  0.97  0.97  0.97  1.0
  Se  Se3  1  0.96  0.15  0.15  1.0

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