data_BaCa2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2W
_chemical_formula_sum   'Ba1 Ca2 W1'
_cell_volume   118.4
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.73  0.6  0.65  1.0
  Ca  Ca2  1  0.73  0.4  0.65  1.0
  W  W3  1  0.46  0.0  0.0  1.0

data_BaCa2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   112.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2W
_chemical_formula_sum   'Ba1 Ca2 W1'
_cell_volume   118.4
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.65  0.73  0.4  1.0
  Ca  Ca2  1  0.65  0.73  0.6  1.0
  W  W3  1  0.0  0.46  0.0  1.0

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