data_TiReMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.0
_cell_length_b   9.0
_cell_length_c   9.0
_cell_angle_alpha   18.51
_cell_angle_beta   18.51
_cell_angle_gamma   18.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReMo2
_chemical_formula_sum   'Ti1 Re1 Mo2'
_cell_volume   64.26
_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
  Re  Re2  1  0.0  0.0  0.27  1.0
  Mo  Mo0  1  0.0  0.0  0.95  1.0
  Mo  Mo1  1  0.0  0.0  0.59  1.0

data_TiReMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   2.9
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   100.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiReMo2
_chemical_formula_sum   'Ti2 Re2 Mo4'
_cell_volume   128.53
_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
  Re  Re1  2  0.0  0.0  0.73  1.0
  Mo  Mo2  2  0.0  0.0  0.41  1.0
  Mo  Mo3  2  0.0  0.0  0.05  1.0

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