data_MgW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   102.34
_cell_angle_beta   102.34
_cell_angle_gamma   124.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW4
_chemical_formula_sum   'Mg1 W4'
_cell_volume   83.36
_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  Mg0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.53  0.23  0.0  1.0
  W  W2  1  0.23  0.56  0.0  1.0
  W  W3  1  0.52  0.81  0.25  1.0
  W  W4  1  0.81  0.48  0.25  1.0

data_MgW4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   77.66
_cell_angle_beta   62.47
_cell_angle_gamma   62.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW4
_chemical_formula_sum   'Mg1 W4'
_cell_volume   83.36
_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  Mg0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.23  0.29  0.0  1.0
  W  W2  1  0.48  0.33  0.75  1.0
  W  W3  1  0.56  0.67  -0.0  1.0
  W  W4  1  0.81  0.71  0.75  1.0

Mg W W W W
Mg W W W W 0 3 - - o 0 2 o o o 0 1 o o o 1 4 o o o 2 3 o o o 