data_[Ca4Be2W2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.3401]
_cell_length_b [3.3731]
_cell_length_c [16.8863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca2BeW]
_chemical_formula_sum '[Ca4 Be2 W2]'
_cell_volume [190.2519]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.4001  1
  Ca  Ca1  2  0.5000  0.0000  0.1023  1
  Be  Be2  2  0.5000  0.0000  0.2569  1
  W  W3  2  0.0000  0.0000  0.7419  1
]