data_LaGaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   41.94
_cell_angle_beta   41.94
_cell_angle_gamma   41.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaRe2
_chemical_formula_sum   'La1 Ga1 Re2'
_cell_volume   88.26
_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  La1  1  0.0  0.0  0.16  1.0
  Ga  Ga0  1  0.0  0.0  0.53  1.0
  Re  Re2  1  0.0  0.0  0.8  1.0
  Re  Re3  1  0.0  0.0  0.18  1.0

data_LaGaRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.47
_cell_length_b   4.31
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   114.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaGaRe2
_chemical_formula_sum   'La2 Ga2 Re4'
_cell_volume   176.53
_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
  La  La0  2  0.0  0.0  0.16  1.0
  Ga  Ga1  2  0.0  0.0  0.53  1.0
  Re  Re2  2  0.0  0.0  0.8  1.0
  Re  Re3  2  0.0  0.0  0.18  1.0

La Ga Re Re
La Ga Re Re 0 3 o o o 1 2 o o o 