data_TaGaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGaRe2
_chemical_formula_sum   'Ta1 Ga1 Re2'
_cell_volume   62.62
_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
  Ta  Ta3  1  0.0  0.0  0.98  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.62  0.62  0.42  1.0
  Re  Re2  1  0.62  0.62  0.54  1.0

data_TaGaRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaGaRe2
_chemical_formula_sum   'Ta2 Ga2 Re4'
_cell_volume   125.23
_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
  Ta  Ta0  2  0.0  0.0  0.98  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Re  Re2  2  0.12  0.5  0.42  1.0
  Re  Re3  2  0.12  0.5  0.54  1.0

Ta Ga Re Re
Ta Ga Re Re 0 1 o o + 2 3 o o o 