data_[Mg1Cr2Si1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.6948]
_cell_length_b [4.0199]
_cell_length_c [5.1117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgCr2Si]
_chemical_formula_sum '[Mg1 Cr2 Si1]'
_cell_volume [53.9417]
_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
[
  Mg  Mg0  1  0.5071  0.0000  0.4979  1
  Cr  Cr1  1  0.8307  0.5000  0.2160  1
  Cr  Cr2  1  0.9823  0.0000  0.0102  1
  Si  Si3  1  0.1799  0.5000  0.7760  1
]