data_Mg2TaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaCl
_chemical_formula_sum   'Mg2 Ta1 Cl1'
_cell_volume   83.52
_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  0.65  0.48  1.0
  Mg  Mg2  1  0.65  0.0  0.48  1.0
  Ta  Ta3  1  0.65  0.65  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mg2TaCl
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   2.97
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   Mg2TaCl
_chemical_formula_sum   'Mg4 Ta2 Cl2'
_cell_volume   167.04
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  4  0.5  0.17  0.83  1.0
  Ta  Ta1  2  0.0  0.0  0.65  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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