data_[Mn1Be1Cr1]
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
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8620]
_cell_length_b [3.8620]
_cell_length_c [2.3739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MnBeCr]
_chemical_formula_sum '[Mn1 Be1 Cr1]'
_cell_volume [30.6634]
_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  1  0.6667  0.3333  0.3639  1.0
  Be  Be1  1  0.3333  0.6667  0.0085  1.0
  Cr  Cr2  1  0.0000  0.0000  0.6276  1.0
]