data_CrCoRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   17.72
_cell_angle_beta   17.72
_cell_angle_gamma   17.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCoRe2
_chemical_formula_sum   'Cr1 Co1 Re2'
_cell_volume   53.24
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.84  1.0
  Re  Re2  1  0.0  0.0  0.4  1.0
  Re  Re3  1  0.0  0.0  0.28  1.0

data_CrCoRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   2.68
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   100.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrCoRe2
_chemical_formula_sum   'Cr2 Co2 Re4'
_cell_volume   106.48
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.0  0.16  1.0
  Re  Re2  2  -0.0  0.0  0.6  1.0
  Re  Re3  2  0.0  0.0  0.72  1.0

Cr Co Re Re
Cr Co Re Re 0 1 o o - 2 3 o o o 