data_[Zr1Sc1Cr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.9857]
_cell_length_b [3.7338]
_cell_length_c [6.4204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrScCr2]
_chemical_formula_sum '[Zr1 Sc1 Cr2]'
_cell_volume [69.9633]
_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
[
  Zr  Zr0  1  0.5752  0.5000  0.8007  1
  Sc  Sc1  1  0.9312  0.0000  0.4514  1
  Cr  Cr2  1  0.0877  0.0000  0.0461  1
  Cr  Cr3  1  0.4059  0.5000  0.2018  1
]