data_MgBiW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   2.96
_cell_angle_alpha   100.69
_cell_angle_beta   100.69
_cell_angle_gamma   118.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBiW2
_chemical_formula_sum   'Mg1 Bi1 W2'
_cell_volume   76.34
_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
  Bi  Bi0  1  0.86  0.0  0.0  1.0
  W  W2  1  0.89  0.42  0.38  1.0
  W  W3  1  0.89  0.58  0.38  1.0

data_MgBiW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.4
_cell_length_c   5.62
_cell_angle_alpha   115.95
_cell_angle_beta   100.69
_cell_angle_gamma   99.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBiW2
_chemical_formula_sum   'Mg1 Bi1 W2'
_cell_volume   76.34
_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
  Bi  Bi1  1  0.0  0.0  0.86  1.0
  W  W2  1  0.8  0.42  0.31  1.0
  W  W3  1  0.96  0.58  0.47  1.0

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