data_LiMg2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   149.68
_cell_angle_beta   126.81
_cell_angle_gamma   62.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Re
_chemical_formula_sum   'Li1 Mg2 Re1'
_cell_volume   64.27
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.43  0.44  1.0
  Mg  Mg2  1  0.42  0.0  0.21  1.0
  Re  Re3  1  0.0  0.0  0.65  1.0

data_LiMg2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.87
_cell_length_c   5.43
_cell_angle_alpha   116.59
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Re
_chemical_formula_sum   'Li1 Mg2 Re1'
_cell_volume   64.27
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.21  0.78  1.0
  Mg  Mg2  1  0.57  0.01  0.01  1.0
  Re  Re3  1  0.0  0.65  0.65  1.0

Li Mg Mg Re