data_CaZrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   146.41
_cell_angle_beta   130.01
_cell_angle_gamma   61.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrW2
_chemical_formula_sum   'Ca1 Zr1 W2'
_cell_volume   85.26
_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  0.74  1.0
  Zr  Zr3  1  0.7  0.0  0.96  1.0
  W  W1  1  0.7  0.0  0.31  1.0
  W  W2  1  0.0  0.0  0.14  1.0

data_CaZrW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.97
_cell_length_c   5.88
_cell_angle_alpha   114.99
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrW2
_chemical_formula_sum   'Ca1 Zr1 W2'
_cell_volume   85.26
_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  0.74  0.74  1.0
  Zr  Zr1  1  0.0  0.96  0.26  1.0
  W  W2  1  0.0  0.14  0.14  1.0
  W  W3  1  0.0  0.31  0.61  1.0

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