data_CaCr2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   2.57
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   114.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2W
_chemical_formula_sum   'Ca1 Cr2 W1'
_cell_volume   63.64
_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
  Cr  Cr1  1  0.9  0.0  0.37  1.0
  Cr  Cr2  1  0.61  0.29  0.0  1.0
  W  W3  1  0.51  0.29  0.37  1.0

data_CaCr2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   5.22
_cell_length_c   5.23
_cell_angle_alpha   114.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2W
_chemical_formula_sum   'Ca1 Cr2 W1'
_cell_volume   63.64
_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
  Cr  Cr1  1  0.0  0.1  0.63  1.0
  Cr  Cr2  1  0.71  0.39  0.0  1.0
  W  W3  1  0.71  0.49  0.63  1.0

Ca Cr Cr W