data_La2NiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   121.18
_cell_angle_beta   121.18
_cell_angle_gamma   87.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiCl
_chemical_formula_sum   'La2 Ni1 Cl1'
_cell_volume   93.97
_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  0.52  0.0  0.85  1.0
  La  La2  1  0.0  0.52  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.69  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_La2NiCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   133.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2NiCl
_chemical_formula_sum   'La4 Ni2 Cl2'
_cell_volume   187.93
_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  4  0.41  0.26  0.67  1.0
  Ni  Ni1  2  0.31  0.0  0.31  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

La La Ni Cl
La La Ni Cl 0 2 o o o 0 3 + o + 1 3 o + + 1 2 o o o 2 3 o o + 