data_Mg2PW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2PW
_chemical_formula_sum   'Mg2 P1 W1'
_cell_volume   67.18
_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  0.81  0.0  0.5  1.0
  Mg  Mg1  1  0.81  0.0  0.05  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.28  1.0

data_Mg2PW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2PW
_chemical_formula_sum   'Mg2 P1 W1'
_cell_volume   67.18
_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  0.81  0.0  0.05  1.0
  Mg  Mg1  1  0.81  0.0  0.5  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.28  1.0

Mg Mg P W
Mg Mg P W 0 3 + o o 1 2 + o o 1 3 + o o 2 3 o o o 