data_MgW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   8.88
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW3
_chemical_formula_sum   'Mg4 W12'
_cell_volume   265.65
_cell_formula_units_Z   4
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  Mg0  1  0.25  0.66  0.42  1.0
  Mg  Mg1  1  0.82  0.22  0.2  1.0
  Mg  Mg2  1  0.56  0.66  0.37  1.0
  Mg  Mg3  1  0.13  0.22  0.15  1.0
  W  W4  1  0.23  0.66  0.18  1.0
  W  W5  1  0.84  0.22  0.4  1.0
  W  W6  1  0.54  0.66  0.16  1.0
  W  W7  1  0.15  0.22  0.38  1.0
  W  W8  1  0.03  0.88  0.69  1.0
  W  W9  1  0.04  0.0  0.47  1.0
  W  W10  1  0.34  0.44  0.09  1.0
  W  W11  1  0.35  0.44  0.87  1.0
  W  W12  1  0.35  0.0  0.87  1.0
  W  W13  1  0.34  0.88  0.09  1.0
  W  W14  1  0.04  0.44  0.47  1.0
  W  W15  1  0.03  0.44  0.69  1.0

data_MgW3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.38
_cell_length_b   5.56
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgW3
_chemical_formula_sum   'Mg4 W12'
_cell_volume   265.65
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Mg0  2  0.13  0.42  0.28  1.0
  Mg  Mg1  2  0.44  0.37  0.28  1.0
  W  W2  2  0.15  0.62  0.28  1.0
  W  W3  2  0.34  0.91  0.5  1.0
  W  W4  2  0.34  0.91  0.94  1.0
  W  W5  2  0.35  0.69  0.5  1.0
  W  W6  2  0.35  0.69  0.06  1.0
  W  W7  2  0.46  0.6  0.28  1.0

Mg Mg Mg Mg W W W W W W W W W W W W