data_Gd2Mg3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.73
_cell_length_b   10.73
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   158.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Mg3Ni2
_chemical_formula_sum   'Gd2 Mg3 Ni2'
_cell_volume   153.54
_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
  Gd  Gd0  1  0.98  0.19  0.0  1.0
  Gd  Gd1  1  0.98  0.81  0.0  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.98  0.69  0.84  1.0
  Mg  Mg4  1  0.98  0.31  0.84  1.0
  Ni  Ni5  1  0.98  0.49  0.84  1.0
  Ni  Ni6  1  0.98  0.51  0.84  1.0

data_Gd2Mg3Ni2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.97
_cell_length_c   10.73
_cell_angle_alpha   100.66
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Mg3Ni2
_chemical_formula_sum   'Gd2 Mg3 Ni2'
_cell_volume   153.54
_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
  Gd  Gd0  1  -0.0  0.81  0.8  1.0
  Gd  Gd1  1  -0.0  0.19  0.17  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.84  0.31  0.29  1.0
  Mg  Mg4  1  0.84  0.69  0.68  1.0
  Ni  Ni5  1  0.84  0.49  0.47  1.0
  Ni  Ni6  1  0.84  0.51  0.49  1.0

Gd Gd Mg Mg Mg Ni Ni
Gd Gd Mg Mg Mg Ni Ni 0 4 o o - 0 2 + o o 1 3 o o - 1 2 + + o 5 6 o o o 