data_[Ca4La2Mg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.8241]
_cell_length_b [8.2437]
_cell_length_c [5.8285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca2LaMg]
_chemical_formula_sum '[Ca4 La2 Mg2]'
_cell_volume [279.8428]
_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  4  0.0000  0.2496  0.2457  1
  La  La1  2  0.0000  0.0000  0.7442  1
  Mg  Mg2  2  0.0000  0.5000  0.7458  1
]