data_MgZrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   143.13
_cell_angle_beta   131.99
_cell_angle_gamma   62.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrW2
_chemical_formula_sum   'Mg1 Zr1 W2'
_cell_volume   72.31
_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
  Zr  Zr3  1  0.0  0.0  0.69  1.0
  W  W1  1  0.0  0.23  0.32  1.0
  W  W2  1  0.73  0.0  0.37  1.0

data_MgZrW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.45
_cell_length_c   5.47
_cell_angle_alpha   114.01
_cell_angle_beta   108.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrW2
_chemical_formula_sum   'Mg1 Zr1 W2'
_cell_volume   72.31
_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
  Zr  Zr1  1  0.31  0.31  0.31  1.0
  W  W2  1  0.36  0.63  0.36  1.0
  W  W3  1  0.68  0.91  0.91  1.0

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