data_Ca2CuW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuW
_chemical_formula_sum   'Ca2 Cu1 W1'
_cell_volume   86.71
_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  0.63  0.26  0.47  1.0
  Ca  Ca1  1  0.63  0.74  0.47  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.26  0.0  0.0  1.0

data_Ca2CuW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   108.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuW
_chemical_formula_sum   'Ca2 Cu1 W1'
_cell_volume   86.71
_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  0.47  0.63  0.26  1.0
  Ca  Ca1  1  0.47  0.63  0.74  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.26  0.0  1.0

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