data_BaCaW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   6.91
_cell_angle_alpha   115.5
_cell_angle_beta   115.5
_cell_angle_gamma   37.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaW2
_chemical_formula_sum   'Ba1 Ca1 W2'
_cell_volume   129.43
_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  0.03  0.0  0.08  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.06  0.0  0.72  1.0
  W  W3  1  0.99  0.0  0.44  1.0

data_BaCaW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.9
_cell_length_c   6.89
_cell_angle_alpha   64.85
_cell_angle_beta   74.18
_cell_angle_gamma   71.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaW2
_chemical_formula_sum   'Ba1 Ca1 W2'
_cell_volume   129.43
_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  0.95  0.08  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.35  0.72  1.0
  W  W3  1  0.0  0.55  0.44  1.0

Ba Ca W W
Ba Ca W W 0 1 o o o 1 2 o o - 2 3 - o o 