data_Ca2AgW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   5.36
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgW
_chemical_formula_sum   'Ca2 Ag1 W1'
_cell_volume   92.01
_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  0.0  0.68  0.29  1.0
  Ca  Ca2  1  0.0  0.0  0.94  1.0
  Ag  Ag0  1  0.5  0.0  0.29  1.0
  W  W3  1  0.5  0.68  0.08  1.0

data_Ca2AgW
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.36
_cell_length_b   2.99
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2AgW
_chemical_formula_sum   'Ca2 Ag1 W1'
_cell_volume   92.01
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.94  1.0
  Ca  Ca1  1  0.68  0.0  0.29  1.0
  Ag  Ag2  1  0.0  0.5  0.29  1.0
  W  W3  1  0.68  0.5  0.08  1.0

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