data_Ti2ReMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91
_cell_length_b   7.91
_cell_length_c   7.91
_cell_angle_alpha   155.04
_cell_angle_beta   155.04
_cell_angle_gamma   35.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReMo2
_chemical_formula_sum   'Ti2 Re1 Mo2'
_cell_volume   88.2
_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  0.92  1.0
  Ti  Ti4  1  0.0  0.0  0.16  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.71  0.77  1.0
  Mo  Mo1  1  0.71  0.0  0.77  1.0

data_Ti2ReMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   107.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2ReMo2
_chemical_formula_sum   'Ti4 Re2 Mo4'
_cell_volume   176.4
_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  0.08  1.0
  Ti  Ti1  2  0.0  0.0  0.84  1.0
  Re  Re2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  4  0.36  0.36  0.94  1.0

Ti Ti Re Mo Mo
Ti Ti Re Mo Mo 0 2 o o + 1 4 - o - 1 3 o - - 1 2 o o o 2 3 o - - 2 4 - o - 