data_MgNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Cl
_chemical_formula_sum   'Mg1 Ni2 Cl1'
_cell_volume   59.99
_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  Mg1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.74  0.47  1.0
  Ni  Ni3  1  0.74  0.0  0.47  1.0
  Cl  Cl0  1  0.74  0.74  0.0  1.0

data_MgNi2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNi2Cl
_chemical_formula_sum   'Mg2 Ni4 Cl2'
_cell_volume   119.98
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.37  0.37  0.47  1.0
  Cl  Cl2  2  0.24  0.5  -0.0  1.0

Mg Ni Ni Cl
Mg Ni Ni Cl 0 3 - - o 1 2 - + o 