data_CaBeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   2.72
_cell_angle_alpha   100.19
_cell_angle_beta   100.19
_cell_angle_gamma   121.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeW2
_chemical_formula_sum   'Ca1 Be1 W2'
_cell_volume   68.37
_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  Ca1  1  0.75  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.88  0.54  0.27  1.0
  W  W3  1  0.88  0.46  0.27  1.0

data_CaBeW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   5.17
_cell_length_c   5.63
_cell_angle_alpha   115.15
_cell_angle_beta   100.19
_cell_angle_gamma   98.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeW2
_chemical_formula_sum   'Ca1 Be1 W2'
_cell_volume   68.37
_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  Ca0  1  0.0  0.0  0.75  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.72  0.46  0.34  1.0
  W  W3  1  0.81  0.54  0.42  1.0

Ca Be W W
Ca Be W W 0 1 + o o 2 3 o o o 