data_[Be4Ni4Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.5171]
_cell_length_b [3.5370]
_cell_length_c [11.4384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BeNiMo]
_chemical_formula_sum '[Be4 Ni4 Mo4]'
_cell_volume [142.2934]
_cell_formula_units_Z [4]
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
[
  Be  Be0  2  0.5000  0.0000  0.1930  1
  Be  Be1  2  0.5000  0.0000  0.5441  1
  Ni  Ni2  2  0.0000  0.0000  0.6893  1
  Ni  Ni3  2  0.5000  0.0000  0.8441  1
  Mo  Mo4  2  0.0000  0.0000  0.0265  1
  Mo  Mo5  2  0.0000  0.0000  0.3600  1
]