data_TiGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   7.6
_cell_angle_alpha   27.85
_cell_angle_beta   27.85
_cell_angle_gamma   27.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaSe2
_chemical_formula_sum   'Ti1 Ga1 Se2'
_cell_volume   84.6
_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
  Ga  Ga0  1  0.0  0.0  0.95  1.0
  Se  Se1  1  0.0  0.0  0.74  1.0
  Se  Se2  1  0.0  0.0  0.16  1.0

data_TiGaSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.34
_cell_length_b   3.66
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   106.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGaSe2
_chemical_formula_sum   'Ti2 Ga2 Se4'
_cell_volume   169.2
_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
  Ga  Ga1  2  0.0  0.0  0.05  1.0
  Se  Se2  2  -0.0  0.0  0.84  1.0
  Se  Se3  2  0.0  0.0  0.26  1.0

Ti Ga Se Se
Ti Ga Se Se 0 1 o o - 0 3 o o o 1 2 o o o 