data_[Be1In3As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5616]
_cell_length_b [8.3791]
_cell_length_c [18.8839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BeIn3As2]
_chemical_formula_sum '[Be1 In3 As2]'
_cell_volume [563.5546]
_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
[
  Be  Be0  1  0.4031  0.5000  0.4710  1
  In  In1  2  0.8162  0.2742  0.5191  1
  In  In2  1  0.4920  0.0000  0.6139  1
  As  As3  1  0.1301  0.0000  0.4687  1
  As  As4  1  0.9091  0.5000  0.4083  1
]