data_LiZrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   140.25
_cell_angle_beta   124.95
_cell_angle_gamma   70.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrMo2
_chemical_formula_sum   'Li1 Zr1 Mo2'
_cell_volume   69.89
_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  0.41  1.0
  Zr  Zr3  1  0.75  0.0  0.12  1.0
  Mo  Mo1  1  0.75  0.0  0.16  1.0
  Mo  Mo2  1  0.0  0.0  0.94  1.0

data_LiZrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.75
_cell_length_c   5.14
_cell_angle_alpha   117.52
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrMo2
_chemical_formula_sum   'Li1 Zr1 Mo2'
_cell_volume   69.89
_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  0.59  0.59  0.59  1.0
  Zr  Zr1  1  0.62  0.88  0.62  1.0
  Mo  Mo2  1  0.06  0.06  0.06  1.0
  Mo  Mo3  1  0.59  0.84  0.59  1.0

Li Zr Mo Mo