data_MgMnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   6.3
_cell_angle_alpha   102.86
_cell_angle_beta   102.86
_cell_angle_gamma   49.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMnAs2
_chemical_formula_sum   'Mg1 Mn1 As2'
_cell_volume   67.83
_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  Mg2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.72  0.0  0.05  1.0
  As  As0  1  0.86  0.0  0.81  1.0
  As  As1  1  0.57  0.0  0.3  1.0

data_MgMnAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.83
_cell_length_c   6.3
_cell_angle_alpha   102.86
_cell_angle_beta   90.0
_cell_angle_gamma   114.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMnAs2
_chemical_formula_sum   'Mg1 Mn1 As2'
_cell_volume   67.83
_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
  Mn  Mn1  1  0.0  0.28  0.95  1.0
  As  As2  1  0.0  0.14  0.19  1.0
  As  As3  1  0.0  0.43  0.7  1.0

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