data_ScMnW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnW2
_chemical_formula_sum   'Sc1 Mn1 W2'
_cell_volume   63.31
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.0  0.0  0.41  1.0
  W  W2  1  0.6  0.0  0.45  1.0
  W  W3  1  0.6  0.0  0.37  1.0

data_ScMnW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnW2
_chemical_formula_sum   'Sc1 Mn1 W2'
_cell_volume   63.31
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.41  1.0
  W  W2  1  0.6  0.0  0.37  1.0
  W  W3  1  0.6  0.0  0.45  1.0

Sc Mn W W
Sc Mn W W 0 0 + + o 0 0 o + o 0 0 + o o 1 3 - o o 1 2 - o o 2 3 o o o 