data_LaNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   4.83
_cell_angle_alpha   101.32
_cell_angle_beta   101.32
_cell_angle_gamma   32.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiMo2
_chemical_formula_sum   'La1 Ni1 Mo2'
_cell_volume   74.42
_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
  La  La0  1  0.7  0.0  0.36  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.15  0.0  0.87  1.0
  Mo  Mo2  1  0.24  0.0  0.85  1.0

data_LaNiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.83
_cell_length_c   5.41
_cell_angle_alpha   101.32
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiMo2
_chemical_formula_sum   'La1 Ni1 Mo2'
_cell_volume   74.42
_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
  La  La0  1  0.0  0.36  0.7  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.85  0.24  1.0
  Mo  Mo3  1  0.0  0.87  0.15  1.0

La Ni Mo Mo
La Ni Mo Mo 0 3 o o - 0 3 + o o 0 2 o o - 0 2 + o o 0 0 + - o 0 1 + o o 0 1 + o + 1 2 o o - 2 3 o o o 