data_MgCrRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   4.36
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   100.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrRe2
_chemical_formula_sum   'Mg1 Cr1 Re2'
_cell_volume   58.28
_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  Mg1  1  0.02  0.0  0.75  1.0
  Cr  Cr0  1  0.94  0.18  0.57  1.0
  Re  Re2  1  0.62  0.18  0.04  1.0
  Re  Re3  1  0.72  0.0  0.28  1.0

data_MgCrRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.36
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   100.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrRe2
_chemical_formula_sum   'Mg1 Cr1 Re2'
_cell_volume   58.28
_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  0.02  0.0  0.75  1.0
  Cr  Cr1  1  0.94  0.18  0.57  1.0
  Re  Re2  1  0.62  0.18  0.04  1.0
  Re  Re3  1  0.72  0.0  0.28  1.0

Mg Cr Re Re
Mg Cr Re Re 0 1 - o o 1 3 o o o 2 3 o o o 