data_LaRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.27
_cell_length_b   12.14
_cell_length_c   2.8
_cell_angle_alpha   86.1
_cell_angle_beta   80.74
_cell_angle_gamma   13.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe4
_chemical_formula_sum   'La1 Re4'
_cell_volume   86.26
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.52  0.35  0.8  1.0
  Re  Re2  1  0.52  0.35  0.89  1.0
  Re  Re3  1  0.52  0.35  0.2  1.0
  Re  Re4  1  0.52  0.35  0.29  1.0

data_LaRe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   12.14
_cell_angle_alpha   93.9
_cell_angle_beta   93.9
_cell_angle_gamma   114.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe4
_chemical_formula_sum   'La1 Re4'
_cell_volume   86.26
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.23  0.65  0.13  1.0
  Re  Re2  1  0.33  0.65  0.13  1.0
  Re  Re3  1  0.83  0.65  0.13  1.0
  Re  Re4  1  0.92  0.65  0.13  1.0

La Re Re Re Re
La Re Re Re Re 0 1 o - - 0 1 - o - 0 2 o - - 0 2 - o - 0 3 - o o 0 4 - o o 1 2 o o o 3 4 o o o 