data_Mg2WSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   138.44
_cell_angle_beta   138.44
_cell_angle_gamma   60.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2WSe
_chemical_formula_sum   'Mg2 W1 Se1'
_cell_volume   70.17
_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  0.93  0.35  1.0
  Mg  Mg1  1  0.93  0.0  0.35  1.0
  W  W3  1  0.0  0.0  0.71  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Mg2WSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   120.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2WSe
_chemical_formula_sum   'Mg4 W2 Se2'
_cell_volume   140.33
_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  0.11  0.47  0.58  1.0
  W  W1  2  0.29  0.0  0.29  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Mg Mg W Se
Mg Mg W Se 0 1 - + o 0 2 o + o 1 2 + o o 2 3 o o + 