data_CaZr2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   6.11
_cell_angle_alpha   92.67
_cell_angle_beta   92.67
_cell_angle_gamma   31.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2W
_chemical_formula_sum   'Ca1 Zr2 W1'
_cell_volume   90.99
_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  0.99  1.0
  Zr  Zr2  1  0.0  0.0  0.08  1.0
  Zr  Zr3  1  0.42  0.0  0.78  1.0
  W  W1  1  0.69  0.0  0.31  1.0

data_CaZr2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.38
_cell_length_c   6.11
_cell_angle_alpha   92.67
_cell_angle_beta   90.0
_cell_angle_gamma   105.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2W
_chemical_formula_sum   'Ca1 Zr2 W1'
_cell_volume   90.99
_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  1.0  0.01  1.0
  Zr  Zr1  1  0.0  0.58  0.22  1.0
  Zr  Zr2  1  0.0  1.0  0.92  1.0
  W  W3  1  0.0  0.31  0.69  1.0

Ca Zr Zr W