data_MgBeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   143.61
_cell_angle_beta   131.2
_cell_angle_gamma   62.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeW2
_chemical_formula_sum   'Mg1 Be1 W2'
_cell_volume   60.2
_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  Mg1  1  0.0  0.0  0.4  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.61  0.0  0.07  1.0
  W  W3  1  0.0  0.13  0.33  1.0

data_MgBeW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.25
_cell_length_c   5.15
_cell_angle_alpha   114.4
_cell_angle_beta   108.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeW2
_chemical_formula_sum   'Mg1 Be1 W2'
_cell_volume   60.2
_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  0.4  0.4  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.07  0.46  1.0
  W  W3  1  0.87  0.21  0.21  1.0

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