data_CaAsW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.22
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   91.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsW2
_chemical_formula_sum   'Ca1 As1 W2'
_cell_volume   79.6
_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  0.62  0.0  0.8  1.0
  As  As0  1  0.17  0.11  0.1  1.0
  W  W2  1  0.54  0.11  0.39  1.0
  W  W3  1  0.64  0.0  0.52  1.0

data_CaAsW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.22
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   91.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsW2
_chemical_formula_sum   'Ca1 As1 W2'
_cell_volume   79.6
_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  0.62  0.0  0.8  1.0
  As  As1  1  0.17  0.11  0.1  1.0
  W  W2  1  0.54  0.11  0.39  1.0
  W  W3  1  0.64  0.0  0.52  1.0

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