data_[Ca2Pb1W1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pb  2.3300  1.8000  1.1225
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0985]
_cell_length_b [5.3076]
_cell_length_c [6.0242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca2PbW]
_chemical_formula_sum '[Ca2 Pb1 W1]'
_cell_volume [99.0713]
_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  0.0395  1
  Ca  Ca1  1  0.0000  0.5000  0.7204  1
  Pb  Pb2  1  0.5000  0.0000  0.5060  1
  W  W3  1  0.5000  0.5000  0.2341  1
]