data_Mg2ZrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   135.02
_cell_angle_beta   135.02
_cell_angle_gamma   65.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrW
_chemical_formula_sum   'Mg2 Zr1 W1'
_cell_volume   76.84
_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  0.06  0.0  0.26  1.0
  Mg  Mg1  1  0.0  0.06  0.26  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.0  0.53  1.0

data_Mg2ZrW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   122.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2ZrW
_chemical_formula_sum   'Mg4 Zr2 W2'
_cell_volume   153.68
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.47  0.47  0.2  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  W  W2  2  0.0  0.0  0.53  1.0

Mg Mg Zr W
Mg Mg Zr W 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 