data_MgRe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   129.63
_cell_angle_beta   129.63
_cell_angle_gamma   74.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2As
_chemical_formula_sum   'Mg1 Re2 As1'
_cell_volume   61.84
_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  0.0  0.0  0.0  1.0
  Re  Re2  1  0.02  0.0  0.9  1.0
  Re  Re3  1  0.0  0.0  0.79  1.0
  As  As0  1  0.0  0.02  0.9  1.0

data_MgRe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   4.75
_cell_angle_alpha   115.18
_cell_angle_beta   115.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2As
_chemical_formula_sum   'Mg1 Re2 As1'
_cell_volume   61.84
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.79  0.79  0.79  1.0
  Re  Re2  1  0.9  0.88  0.88  1.0
  As  As3  1  0.88  0.9  0.88  1.0

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