data_TaCo2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Re
_chemical_formula_sum   'Ta1 Co2 Re1'
_cell_volume   53.36
_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  0.0  1.0
  Co  Co0  1  0.0  0.9  0.85  1.0
  Co  Co1  1  0.9  0.0  0.85  1.0
  Re  Re2  1  0.9  0.9  0.0  1.0

data_TaCo2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   3.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCo2Re
_chemical_formula_sum   'Ta2 Co4 Re2'
_cell_volume   106.71
_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  0.0  1.0
  Co  Co1  4  0.45  0.45  0.85  1.0
  Re  Re2  2  0.4  0.5  -0.0  1.0

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