data_ZrCr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   144.37
_cell_angle_beta   127.72
_cell_angle_gamma   64.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Re
_chemical_formula_sum   'Zr1 Cr2 Re1'
_cell_volume   60.27
_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
  Cr  Cr0  1  0.0  0.25  0.06  1.0
  Cr  Cr1  1  0.56  0.0  0.25  1.0
  Re  Re2  1  0.0  0.0  0.3  1.0

data_ZrCr2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.49
_cell_length_c   5.1
_cell_angle_alpha   116.14
_cell_angle_beta   107.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Re
_chemical_formula_sum   'Zr1 Cr2 Re1'
_cell_volume   60.27
_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  Zr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.25  0.69  1.0
  Cr  Cr2  1  0.75  0.81  0.81  1.0
  Re  Re3  1  0.0  0.3  0.3  1.0

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