data_[Ca2Mg4Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.5815]
_cell_length_b [4.2357]
_cell_length_c [11.2668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(MgSi)2]
_chemical_formula_sum '[Ca2 Mg4 Si4]'
_cell_volume [218.0182]
_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  0.3168  0.7500  0.7465  1.0
  Mg  Mg1  2  0.1579  0.7500  0.1260  1.0
  Mg  Mg2  2  0.2496  0.2500  0.5034  1.0
  Si  Si3  2  0.2242  0.7500  0.3562  1.0
  Si  Si4  2  0.3564  0.2500  0.9901  1.0
]