data_[Ca2Mg2Be2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0157]
_cell_length_b [4.0203]
_cell_length_c [7.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaMgBe]
_chemical_formula_sum '[Ca2 Mg2 Be2]'
_cell_volume [143.8245]
_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
[
  Ca  Ca0  2  0.2189  0.2500  0.3375  1
  Mg  Mg1  2  0.3450  0.2500  0.8590  1
  Be  Be2  2  0.1062  0.7500  0.0237  1
]