data_[Ca2Mg1Mn1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0004]
_cell_length_b [4.0571]
_cell_length_c [7.0322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2MgMnSe4]
_chemical_formula_sum '[Ca2 Mg1 Mn1 Se4]'
_cell_volume [188.1428]
_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  0.5000  0.0000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.5000  0.0000  1.0
  Mg  Mg2  1  0.0000  0.5000  0.5000  1.0
  Mn  Mn3  1  0.0000  0.0000  0.0000  1.0
  Se  Se4  2  0.2263  0.5000  0.2403  1.0
  Se  Se5  2  0.2285  0.0000  0.7436  1.0
]