data_TaCrRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrRe2
_chemical_formula_sum   'Ta1 Cr1 Re2'
_cell_volume   60.39
_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  0.55  0.0  0.25  1.0
  Cr  Cr0  1  0.0  0.0  0.1  1.0
  Re  Re1  1  0.55  0.0  0.11  1.0
  Re  Re2  1  0.0  0.0  0.54  1.0

data_TaCrRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrRe2
_chemical_formula_sum   'Ta1 Cr1 Re2'
_cell_volume   60.39
_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  Ta0  1  0.55  0.0  0.25  1.0
  Cr  Cr1  1  0.0  0.0  0.1  1.0
  Re  Re2  1  0.0  0.0  0.54  1.0
  Re  Re3  1  0.55  0.0  0.11  1.0

Ta Cr Re Re
Ta Cr Re Re 0 2 o o o 0 3 + o o 0 3 o o o 1 2 - o o 3 3 + + o 3 3 o + o 3 3 + o o 