data_[Ca1Be2Si1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.9555]
_cell_length_b [3.7008]
_cell_length_c [6.0732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaBe2Si]
_chemical_formula_sum '[Ca1 Be2 Si1]'
_cell_volume [64.6568]
_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
[
  Ca  Ca0  1  0.4566  0.0000  0.5185  1
  Be  Be1  1  0.1890  0.0000  0.0321  1
  Be  Be2  1  0.7533  0.5000  0.1278  1
  Si  Si3  1  0.1010  0.5000  0.8217  1
]