data_[Li3Ca2Mg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7164]
_cell_length_b [5.0924]
_cell_length_c [9.1634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Li3Ca2Mg]
_chemical_formula_sum '[Li3 Ca2 Mg1]'
_cell_volume [173.4197]
_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
[
  Li  Li0  1  0.5000  0.0000  0.1648  1.0
  Li  Li1  1  0.5000  0.0000  0.8330  1.0
  Li  Li2  1  0.5000  0.5000  0.6678  1.0
  Ca  Ca3  1  0.0000  0.0000  0.5008  1.0
  Ca  Ca4  1  0.0000  0.5000  0.0006  1.0
  Mg  Mg5  1  0.5000  0.5000  0.3330  1.0
]