data_Zn2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.47
_cell_length_c   2.54
_cell_angle_alpha   81.01
_cell_angle_beta   76.55
_cell_angle_gamma   22.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Cr
_chemical_formula_sum   'Zn2 Cr1'
_cell_volume   39.67
_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
  Zn  Zn1  1  0.6  0.97  0.24  1.0
  Zn  Zn2  1  0.6  0.97  0.3  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Zn2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   2.54
_cell_length_c   6.47
_cell_angle_alpha   98.99
_cell_angle_beta   98.99
_cell_angle_gamma   101.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Cr
_chemical_formula_sum   'Zn2 Cr1'
_cell_volume   39.67
_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
  Zn  Zn0  1  0.6  0.7  0.58  1.0
  Zn  Zn1  1  0.6  0.76  0.58  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

Zn Zn Cr
Zn Zn Cr 0 1 o o o 0 2 + + o 1 2 + + o 2 2 + - o 2 2 o o + 