data_BaMnW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   150.27
_cell_angle_beta   123.2
_cell_angle_gamma   65.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnW2
_chemical_formula_sum   'Ba1 Mn1 W2'
_cell_volume   80.19
_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
  Ba  Ba0  1  0.0  0.76  0.14  1.0
  Mn  Mn1  1  0.0  0.0  0.74  1.0
  W  W2  1  0.0  0.76  0.69  1.0
  W  W3  1  0.0  0.0  0.08  1.0

data_BaMnW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.52
_cell_length_c   5.8
_cell_angle_alpha   118.4
_cell_angle_beta   104.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnW2
_chemical_formula_sum   'Ba1 Mn1 W2'
_cell_volume   80.19
_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
  Ba  Ba0  1  0.86  0.62  0.62  1.0
  Mn  Mn1  1  0.26  0.26  0.26  1.0
  W  W2  1  0.31  0.07  0.07  1.0
  W  W3  1  0.92  0.92  0.92  1.0

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