data_CaMgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.87
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   99.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgAs2
_chemical_formula_sum   'Ca1 Mg1 As2'
_cell_volume   87.26
_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
  Ca  Ca2  1  0.46  0.0  0.36  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.29  0.93  0.56  1.0
  As  As1  1  0.99  0.93  0.16  1.0

data_CaMgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.87
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   99.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgAs2
_chemical_formula_sum   'Ca1 Mg1 As2'
_cell_volume   87.26
_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
  Ca  Ca0  1  0.46  0.0  0.36  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.29  0.93  0.56  1.0
  As  As3  1  0.99  0.93  0.16  1.0

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