data_Mn2W3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2W3
_chemical_formula_sum   'Mn2 W3'
_cell_volume   76.0
_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
  Mn  Mn0  1  0.08  0.2  0.81  1.0
  Mn  Mn1  1  0.0  0.4  0.29  1.0
  W  W2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.08  0.2  0.28  1.0
  W  W4  1  0.0  0.4  0.81  1.0

data_Mn2W3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2W3
_chemical_formula_sum   'Mn2 W3'
_cell_volume   76.0
_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
  Mn  Mn0  1  0.0  0.4  0.29  1.0
  Mn  Mn1  1  0.08  0.2  0.81  1.0
  W  W2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.4  0.81  1.0
  W  W4  1  0.08  0.2  0.28  1.0

Mn Mn W W W
Mn Mn W W W 0 4 o o o 0 2 o o + 1 3 o o o 