data_MnW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnW3
_chemical_formula_sum   'Mn2 W6'
_cell_volume   123.07
_cell_formula_units_Z   2
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  0.17  0.18  1.0
  Mn  Mn1  1  0.75  0.59  0.53  1.0
  W  W2  1  0.0  0.58  0.53  1.0
  W  W3  1  0.38  0.97  0.53  1.0
  W  W4  1  0.62  0.97  0.53  1.0
  W  W5  1  0.75  0.18  0.18  1.0
  W  W6  1  0.37  0.79  0.18  1.0
  W  W7  1  0.13  0.79  0.18  1.0

data_MnW3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.7
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnW3
_chemical_formula_sum   'Mn2 W6'
_cell_volume   123.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.37  0.21  1.0
  W  W1  2  0.18  0.0  0.59  1.0
  W  W2  2  0.18  0.25  0.59  1.0
  W  W3  2  0.18  0.63  0.2  1.0

Mn Mn W W W W W W
Mn Mn W W W W W W 0 5 - o o 1 2 + o o 3 4 o o o 6 7 o o o 