data_Mg2ZrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   2.85
_cell_angle_alpha   98.4
_cell_angle_beta   98.4
_cell_angle_gamma   122.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrW
_chemical_formula_sum   'Mg2 Zr1 W1'
_cell_volume   77.7
_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  0.98  0.54  0.36  1.0
  Mg  Mg1  1  0.98  0.46  0.36  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  W  W2  1  0.81  0.0  0.0  1.0

data_Mg2ZrW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.48
_cell_length_c   5.81
_cell_angle_alpha   114.87
_cell_angle_beta   98.4
_cell_angle_gamma   102.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrW
_chemical_formula_sum   'Mg2 Zr1 W1'
_cell_volume   77.7
_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  0.82  0.46  0.44  1.0
  Mg  Mg1  1  0.9  0.54  0.52  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.81  1.0

Mg Mg Zr W