data_[Ca2Zr1W1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.8289]
_cell_length_b [4.5655]
_cell_length_c [5.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ca2ZrW]
_chemical_formula_sum '[Ca2 Zr1 W1]'
_cell_volume [95.5855]
_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  0.0000  0.0000  0.0000  1
  Ca  Ca1  1  0.5000  0.5000  0.0000  1
  Zr  Zr2  1  0.0000  0.5000  0.5000  1
  W  W3  1  0.5000  0.0000  0.5000  1
]