data_[Ca1Mo2W1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mo  2.1600  1.4500  0.7750
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.8211]
_cell_length_b [4.4186]
_cell_length_c [6.2250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaMo2W]
_chemical_formula_sum '[Ca1 Mo2 W1]'
_cell_volume [76.6859]
_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  0.5000  0.5000  1
  Mo  Mo1  2  0.2317  0.0000  0.1936  1
  W  W2  1  0.5000  0.5000  0.0000  1
]