data_CaB2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   32.19
_cell_angle_beta   32.19
_cell_angle_gamma   32.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2W
_chemical_formula_sum   'Ca1 B2 W1'
_cell_volume   58.13
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.97  1.0
  B  B1  1  0.0  0.0  0.46  1.0
  W  W3  1  0.0  0.0  0.71  1.0

data_CaB2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   3.4
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   108.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaB2W
_chemical_formula_sum   'Ca2 B4 W2'
_cell_volume   116.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  B  B1  2  0.0  0.0  0.03  1.0
  B  B2  2  0.0  0.0  0.54  1.0
  W  W3  2  0.0  0.0  0.29  1.0

Ca B B W