data_TiNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiMo2
_chemical_formula_sum   'Ti1 Ni1 Mo2'
_cell_volume   59.32
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.84  0.84  0.0  1.0
  Mo  Mo0  1  0.0  0.84  0.18  1.0
  Mo  Mo1  1  0.84  0.0  0.18  1.0

data_TiNiMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNiMo2
_chemical_formula_sum   'Ti2 Ni2 Mo4'
_cell_volume   118.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.34  0.5  0.0  1.0
  Mo  Mo2  4  0.42  0.42  0.18  1.0

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