data_[B2Mo4As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.1358]
_cell_length_b [3.2116]
_cell_length_c [11.0218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BMo2As]
_chemical_formula_sum '[B2 Mo4 As2]'
_cell_volume [110.9968]
_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
[
  B  B0  2  0.0000  0.5000  0.5800  1
  Mo  Mo1  2  0.0000  0.0000  0.2321  1
  Mo  Mo2  2  0.0000  0.5000  0.0133  1
  As  As3  2  0.0000  0.0000  0.8338  1
]