data_CaCuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   2.73
_cell_angle_alpha   100.11
_cell_angle_beta   100.11
_cell_angle_gamma   124.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuW2
_chemical_formula_sum   'Ca1 Cu1 W2'
_cell_volume   70.21
_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  0.0  1.0
  Cu  Cu1  1  0.72  0.0  0.0  1.0
  W  W2  1  0.85  0.44  0.26  1.0
  W  W3  1  0.85  0.56  0.26  1.0

data_CaCuW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   5.08
_cell_length_c   5.79
_cell_angle_alpha   114.01
_cell_angle_beta   100.11
_cell_angle_gamma   97.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuW2
_chemical_formula_sum   'Ca1 Cu1 W2'
_cell_volume   70.21
_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  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.72  1.0
  W  W2  1  0.71  0.44  0.29  1.0
  W  W3  1  0.82  0.56  0.4  1.0

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