data_MgReSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   135.13
_cell_angle_beta   135.13
_cell_angle_gamma   65.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReSb2
_chemical_formula_sum   'Mg1 Re1 Sb2'
_cell_volume   81.44
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.1  0.0  0.31  1.0
  Sb  Sb2  1  0.0  0.0  0.63  1.0
  Sb  Sb3  1  0.0  0.1  0.31  1.0

data_MgReSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.5
_cell_angle_alpha   112.43
_cell_angle_beta   112.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReSb2
_chemical_formula_sum   'Mg1 Re1 Sb2'
_cell_volume   81.44
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.69  0.0  0.78  1.0
  Sb  Sb2  1  0.37  0.0  0.37  1.0
  Sb  Sb3  1  0.78  0.1  0.78  1.0

Mg Re Sb Sb
Mg Re Sb Sb 0 3 o o o 0 1 o o o 0 2 o o - 1 3 o o o 1 2 o o o 2 3 o o o 