data_[Zr2Mn4Cr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0972]
_cell_length_b [4.2390]
_cell_length_c [8.9625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ZrMn2Cr]
_chemical_formula_sum '[Zr2 Mn4 Cr2]'
_cell_volume [117.6701]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.5045  1
  Mn  Mn1  2  0.0000  0.0000  0.9860  1
  Mn  Mn2  2  0.0000  0.5000  0.7431  1
  Cr  Cr3  2  0.0000  0.5000  0.2664  1
]