data_ZrCo2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04
_cell_length_b   9.04
_cell_length_c   9.04
_cell_angle_alpha   17.65
_cell_angle_beta   17.65
_cell_angle_gamma   17.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2Re
_chemical_formula_sum   'Zr1 Co2 Re1'
_cell_volume   59.27
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.21  1.0
  Co  Co1  1  0.0  0.0  0.48  1.0
  Re  Re2  1  0.0  0.0  0.34  1.0

data_ZrCo2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   100.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCo2Re
_chemical_formula_sum   'Zr2 Co4 Re2'
_cell_volume   118.54
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Co  Co1  2  -0.0  0.0  0.52  1.0
  Co  Co2  2  -0.0  0.0  0.79  1.0
  Re  Re3  2  -0.0  0.0  0.66  1.0

Zr Co Co Re
Zr Co Co Re 0 1 o o o 1 3 o o o 2 3 o o o 