data_BaCaW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaW2
_chemical_formula_sum   'Ba1 Ca1 W2'
_cell_volume   92.16
_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  0.88  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.44  0.74  0.46  1.0
  W  W3  1  0.44  0.26  0.46  1.0

data_BaCaW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.76
_cell_length_c   6.19
_cell_angle_alpha   117.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaW2
_chemical_formula_sum   'Ba1 Ca1 W2'
_cell_volume   92.16
_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  0.88  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.46  0.26  0.7  1.0
  W  W3  1  0.46  0.74  0.18  1.0

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