data_[Be3In1]
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
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.0615]
_cell_length_b [3.9101]
_cell_length_c [4.6621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Be3In]
_chemical_formula_sum '[Be3 In1]'
_cell_volume [54.7210]
_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  2  0.2793  0.0000  0.1758  1
  Be  Be1  1  0.0000  0.5000  0.0000  1
  In  In2  1  0.5000  0.5000  0.5000  1
]