data_[Mn3Be1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.6327]
_cell_length_b [3.0812]
_cell_length_c [5.1957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mn3Be]
_chemical_formula_sum '[Mn3 Be1]'
_cell_volume [42.1465]
_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
[
  Mn  Mn0  2  0.5000  0.5000  0.2329  1.0
  Mn  Mn1  1  0.0000  0.0000  0.5000  1.0
  Be  Be2  1  0.0000  0.0000  0.0000  1.0
]