data_MgCr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2As
_chemical_formula_sum   'Mg1 Cr2 As1'
_cell_volume   60.3
_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  Mg3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.11  0.0  0.54  1.0
  Cr  Cr2  1  0.11  0.0  0.85  1.0
  As  As0  1  0.0  0.0  0.19  1.0

data_MgCr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2As
_chemical_formula_sum   'Mg1 Cr2 As1'
_cell_volume   60.3
_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
  Cr  Cr1  1  0.11  0.0  0.54  1.0
  Cr  Cr2  1  0.11  0.0  0.85  1.0
  As  As3  1  0.0  0.0  0.19  1.0

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